AG0015L7

1216941-48-8 | Cyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide, N-(cyclopropylsulfonyl)-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydro-6-[[(5-methyl-2-pyrazinyl)carbonyl]amino]-5,16-dioxo-2-(6-phenanthridinyloxy)-, (2R,6S,12Z,13aS,14aR,16aS)-

AG0015L7

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CAS Number	1216941-48-8
Catalog Number	AG0015L7(AGN-PC-0WCXQX)
Chemical Name	Cyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide, N-(cyclopropylsulfonyl)-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydro-6-[[(5-methyl-2-pyrazinyl)carbonyl]amino]-5,16-dioxo-2-(6-phenanthridinyloxy)-, (2R,6S,12Z,13aS,14aR,16aS)-
IUPAC Name	(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
InChI	InChI=1S/C40H43N7O7S/c1-24-21-42-33(22-41-24)35(48)43-32-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)45-36(49)34-19-26(23-47(34)38(32)50)54-37-30-14-8-7-12-28(30)29-13-9-10-15-31(29)44-37/h5,7-15,21-22,25-27,32,34H,2-4,6,16-20,23H2,1H3,(H,43,48)(H,45,49)(H,46,51)/b11-5-/t25-,26-,32+,34+,40-/m1/s1
InChI Key	UAUIUKWPKRJZJV-QPLHLKROSA-N
MDL Number	MFCD28411394
Molecular Formula	C40H43N7O7S
Molecular Weight	765.8771
SMILES	O=C([C@]1(NC([C@@]2([H])N3C[C@H](OC4=C(C=CC=C5)C5=C6C(C=CC=C6)=N4)C2)=O)[C@H](/C=CCCCCC[C@H](NC(C7=NC=C(C)N=C7)=O)C3=O)C1)NS(=O)(C8CC8)=O
UNII	OU2YM37K86
Synonyms	ABT-450, paritaprevir, Paritaprevir, ABT-450, Veruprevir, UNII-OU2YM37K86, ABT450, 1216941-48-8, 1221573-85-8, OU2YM37K86, Paritaprevir(ABT-450), ABT 450, Veruprevir [INN], Veruprevir anhydrous, Paritaprevir [USAN:INN], (2R,6S,13aS,14aR,16aS,Z)-N-(cyclopropylsulfonyl)-6-(5-methylpyrazine-2-carboxamido)-5,16-dioxo-2-(phenanthridin-6-yloxy)-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a-carboxamide, SCHEMBL3069964, CHEMBL3391662, Paritaprevir(Veruprevir ABT-450), EX-A2278, AKOS025396424, ZINC197964623, CS-5051, (2R,6S,12Z,13aS,14aR,16aS)-N-(Cyclopropylsulfonyl)-6-(5-methylpyrazin-2-carboxamido)-5,16-dioxo-2-(phenanthridin-6-yloxy)-1,2,3,6,7,8,9,10,11,13a,14,15,16,16atetradecahydrocyclopropa(E)pyrrolo(1,2-a)(1,4)diazacyclopentadecine-14a(5H)-carboxamide, HY-12594, Cyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide, N-(cyclopropylsulfonyl)-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydro-6-[[(5-methyl-2-pyrazinyl)carbonyl]amino]-5,16-dioxo-2-(6-phenanthridinyloxy)-, (2R,6S,12Z,13aS,14aR,16aS)-, Veruprevir|||ABT 450|||(2R,6S,13aS,14aR,16aS,Z)-N-(cyclopropylsulfonyl)-6-(5-methylpyrazine-2-carboxamido)-5,16-dioxo-2-(phenanthridin-6-yloxy)-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a-carboxamide, paritapravir, Paritaprevir dihydrate, Paritaprevir [USAN], C40-H43-N7-O7-S, C585405,

Complexity	1600
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	1
Exact Mass	765.294g/mol
Formal Charge	0
Heavy Atom Count	55
Hydrogen Bond Acceptor Count	10
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	765.886g/mol
Monoisotopic Mass	765.294g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	198A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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