AG001PQM

157810-81-6 | D-erythro-Pentonamide, 2,3,5-trideoxy-N-[(1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]-5-[(2S)-2-[[(1,1-dimethylethyl)amino]carbonyl]-4-(3-pyridinylmethyl)-1-piperazinyl]-2-(phenylmethyl)-, sulfate (1:1)

AG001PQM

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CAS Number	157810-81-6
Catalog Number	AG001PQM(AGN-PC-0Q7CBH)
Chemical Name	D-erythro-Pentonamide, 2,3,5-trideoxy-N-[(1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]-5-[(2S)-2-[[(1,1-dimethylethyl)amino]carbonyl]-4-(3-pyridinylmethyl)-1-piperazinyl]-2-(phenylmethyl)-, sulfate (1:1)
IUPAC Name	(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide;sulfuric acid
InChI	InChI=1S/C36H47N5O4.H2O4S/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43;1-5(2,3)4/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45);(H2,1,2,3,4)/t28-,29+,31+,32-,33+;/m1./s1
InChI Key	NUBQKPWHXMGDLP-BDEHJDMKSA-N
MDL Number	MFCD00920346
Molecular Formula	C36H49N5O8S
Molecular Weight	711.8680
NSC Number	697197
SMILES	[C@H]4(NC(=O)[C@@H](C[C@H](O)CN1[C@H](C(=O)NC(C)(C)C)CN(CC1)CC2=CN=CC=C2)CC3=CC=CC=C3)C5=C(C[C@H]4O)C=CC=C5.O=[S](=O)(O)O
UNII	771H53976Q
Synonyms	Crixivan, Indinavir, Indinavir Sulfate, Indinavir, Sulfate (1:1), L 735 524, L 735,524, L-735 524, L-735,524, L735 524, L735,524, MK 639, MK-639, MK639, Sulfate, Indinavir, Indinavir sulfate, 157810-81-6, Crixivan, INDINAVIR SULPHATE, Indinavir (sulfate), MK 639, HSDB 7158, UNII-771H53976Q, DRG-0233, MK-639, Indinavir Sulfate [USAN], L 735524, CHEBI:5899, Crixivan (TN), 771H53976Q, Indinavir sulfate (USAN), L-735,524, IDV, DSSTox_CID_24221, DSSTox_RID_80126, DSSTox_GSID_44221, (alphaR,gammaS,2S)-alpha-Benzyl-2-(tert-butylcarbamoyl)-gamma-hydroxy-N-((1S,2R)-2-hydroxy-1-indanyl)-4-(3-pyridylmethyl)-1-piperazinevaleramide sulfate (1:1) (salt), L-735524, (S)-1-((2S,4R)-4-benzyl-2-hydroxy-5-(((1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino)-5-oxopentyl)-N-(tert-butyl)-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide sulfate, D-erythro-Pentonamide, 2,3,5-trideoxy-N-((1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-((2S)-2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-, sulfate (1:1) (salt), D-erythro-Pentonamide, 2,3,5-trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-, (1(1S,2R,5(S))-, sulfate (1:1) (salt), D-erythro-Pentonamide, 2,3,5-trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-, monohydrate, (1(1S,2R),5(S))-, sulfate (1:1), SMR000469161, CAS-157810-81-6, NSC697197, Indinavir sulfate [USAN:USP], Indinivar sulphate, C36H47N5O4.H2O4S, NCGC00159460-02, mk-639,crixivan, MFCD00920346, AC1NUWCV, indinavir; sulfuric acid, CHEMBL1735, SCHEMBL41040, MLS001401425, MLS006010223, DTXSID1044221, HY-B0689A, C36H47N5O4.H2SO4, HMS2051P19, HMS2231G18, HMS3715L06, (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide;sulfuric acid, indinavirsulfate(subjecttopatentfree), Tox21_111687, Tox21_302415, AKOS015920149, Tox21_111687_1, AC-1935, CCG-100982, CS-2931, NC00232, NSC-697197, NCGC00159460-04, NCGC00255764-01, AK-72910, AS-30738, BC216007, BR-72910, CPD000469161, SAM001246588, AB0011299, LS-102243, FT-0631184, ST24030779, C08089, D00897, S-6056, 810I816, (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide; sulfuric acid, (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide; sulfuric acid, (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-N-tert-butyl-4-(3-pyridylmethyl)piperazine-2-carboxamide; sulfuric acid, [1(1 S ,2 R ),5( S )]-2,3,5-trideoxy- N -(2,3-dihydro-2-hydroxy-1 H -inden-1-yl)-5-[2-[ [(1,1-dimethylethyl)amino]carbonyl]-4-(3-pyridinyl-methyl)-1-piperazinyl] -2 -(phenylmethyl)-D- erythro -pentonamide sulfate (1:1) salt, [1(1 S ,2 R ),5( S )]-2,3,5-trideoxy- N -(2,3-dihydro-2-hydroxy-1 H -inden-1-yl)-5-[2-[[(1,1-dimethylethyl)amino]carbonyl]-4-(3-pyridinyl-methyl)-1-piperazinyl]-2 -(phenylmethyl)-D- erythro -pentonamide sulfate (1:1) salt, [1(1S,2R),5(S)]-2,3,5-trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-[2-[[(1,1-dimethylethyl)amino]carbonyl]-4-(3-pyridinylmethyl)-1- piperazinyl]-2-(phenylmethyl)-D-erythro-pentonamide sulfate (1:1) salt, D-erythro-Pentonamide, 2,3,5-trideoxy-N-[(1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]-5-[(2S)-2-[[(1,1-dimethylethyl)amino]carbonyl]-4-(3-pyridinylmethyl)-1-piperazinyl]-2-(phenylmethyl)-, sulfate (1:1), D-erythro-Pentonamide,3,5-trideoxy-N-(2,3-dihydro-2- hydroxy-1H-inden-1-yl)-5-[2-[[(1,1-dimethylethyl)amino] carbonyl]-4-(3-pyridinylmethyl)-1-piperazinyl]-2-(phenylmethyl)-, [1(1S,2R),5(S)-, sulfate (1:1) (salt), indinavir, indinavirsulphate, cc-608, CID5462355, CS-O-10182, C36-H47-N5-O4.H2-O4-S, (1(1S,2R),5(S))-2,3,5-Trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-D-erythro-pentonamide sulfate,

Complexity	1030
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Exact Mass	711.33g/mol
Formal Charge	0
Heavy Atom Count	50
Hydrogen Bond Acceptor Count	11
Hydrogen Bond Donor Count	6
Isotope Atom Count	0
Molecular Weight	711.875g/mol
Monoisotopic Mass	711.33g/mol
Rotatable Bond Count	12
Topological Polar Surface Area	201A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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