AG00I50B

26305-03-3 | L-Alaninamide,N-(3-methyl-1-oxobutyl)-L-valyl-L-valyl-(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl-N-[(1S)-1-[(1S)-2-carboxy-1-hydroxyethyl]-3-methylbutyl]-

AG00I50B

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CAS Number	26305-03-3
Catalog Number	AG00I50B(AGN-PC-0R26LA)
Chemical Name	L-Alaninamide,N-(3-methyl-1-oxobutyl)-L-valyl-L-valyl-(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl-N-[(1S)-1-[(1S)-2-carboxy-1-hydroxyethyl]-3-methylbutyl]-
EC Number	247-600-0
IUPAC Name	(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
InChI	InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1
InChI Key	FAXGPCHRFPCXOO-LXTPJMTPSA-N
MDL Number	MFCD00060740
Molecular Formula	C34H63N5O9
Molecular Weight	685.8921
SMILES	CC(CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N([C@@H](C)C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)O)O)C(C[C@@H]([C@H](CC(C)C)N)O)=O)C
UNII	V6Y2T27Q1U
Synonyms	ahpatinin C, pepstatin, pepstatin A, pepstatin, Pepstatin A, 26305-03-3, Pepstatine, Ahpatinin C, Pepsin inhibitor S 735A, UNII-V6Y2T27Q1U, Iva-Val-Val-Sta-Ala-Sta-OH, MLS002222329, CHEMBL296588, V6Y2T27Q1U, 39324-30-6, FAXGPCHRFPCXOO-LXTPJMTPSA-N, C34H63N5O9, Procidin S 735A, NCGC00161670-06, Pepstatin (nonspecific), Pepstatin [USAN:INN], Pepstatine [INN-French], Pepstatinum [INN-Latin], Pepstatina [INN-Spanish], DSSTox_CID_26095, DSSTox_RID_81334, DSSTox_GSID_46095, CCRIS 3603, Pepstatina, Pepstatinum, Pepstatin (VAN), EINECS 247-600-0, NSC 272671, BRN 2201362, N-[(3-Methyl-1-oxobutyl)-L-valyl-L-valyl-4-amino-3-hydroxy-6-methylheptanoyl-L-alanyl]-4-amino-3-hydroxy-6-methylheptanoic acid, SMR000059191, Isoval-Val-Val-Sta-Ala-Sta, pepstatin-a, MFCD00060740, 1lyb, 1sme, 6apr, Heptanoic acid, N-(3-methyl-1-oxobutyl)-L-valyl-L-valyl-(3S,4S)-3-hydroxy-6-methyl-4-aminoheptanoyl-L-alanyl-(3S,4S)-3-hydroxy-6-methyl-4-amino-, N-(3-Methyl-1-oxobutyl)-L-valyl-L-valyl-4-amino-3-hydroxy-6-methylheptanoyl-L-alanyl-4-amino-3-hydroxy-6-methylheptanoic acid, N-Isovaleryl-L-valyl-L-valyl-3-hydroxy-6-methyl-gamma-aminoheptanoyl-L-alanyl-3-hydroxy-6-methyl-gamma-aminoheptanoic acid, CAS-26305-03-3, AC1NUHKG, 4er2, Pepstatin (USAN/INN), Prestwick3_000405, UPCMLD-DP141, SCHEMBL50324, BDBM912, BSPBio_000330, BSPBio_001000, KBioGR_000340, KBioSS_000340, MLS000069747, MLS002207302, MLS006010748, BPBio1_000364, DTXSID7046095, SCHEMBL19469525, UPCMLD-DP141:001, UPCMLD-DP141:002, KBio2_000340, KBio2_002908, KBio2_005476, KBio3_000679, KBio3_000680, KS-00000XVE, Bio1_000404, Bio1_000893, Bio1_001382, Bio2_000340, Bio2_000820, HMS1362B21, HMS1792B21, HMS1990B21, HMS2096A12, HMS2233I07, HMS3403B21, HMS3713A12, (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid, BCP15859, HY-P0018, L-Alaninamide, N-(3-methyl-1-oxobutyl)-L-valyl-(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl-N-((1S)-1-((1S)-2-carboxy-1-hydroxyethyl)-3-methylbutyl)-, L-Valinamide, N-(3-methyl-1-oxobutyl)-L-valyl-N-(4-((2-((1-(2-carboxy-1-hydroxyethyl)-3-methylbutyl)amino)-1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl)-, (1S-(1R*,2R*,4(R*(R*(R*)))))-, ZINC4217265, Pepstatin, from Streptomyces species, Tox21_111747, 2316AB, s7381, Pepstatin A, >=100,000 U/mg, AKOS024456453, Tox21_111747_1, AC-8820, CCG-207852, CS-4202, IDI1_002095, NCGC00160128-02, NCGC00161670-01, NCGC00161670-02, NCGC00161670-03, NCGC00161670-04, L-Alaninamide, N-(3-methyl-1-oxobutyl)-L-valyl-L-valyl-(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl-N-[(1S)-1-[(1S)-2-carboxy-1-hydroxyethyl]-3-methylbutyl]-, SMR001307268, Pepstatin A, microbial, >=75% (HPLC), Pepstatin A, microbial, >=90% (HPLC), AB00513830, Isovaleryl-L-val-L-val-statinyl-L-alastatine, D03818, 324P306, SR-01000721876, SR-01000721876-3, BRD-K13571841-001-03-7, (3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-methyl-4-[(2S)-3-methyl-2-[(2S)-3-methyl-2-(3-methylbutanamido)butanamido]butanamido]heptanamido]propanamido]-6-methylheptanoic acid, (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methyl-heptanoic acid, (6S,9S,12S,13S,17S,20S,21S)-13,21-dihydroxy-12,20-diisobutyl-6,9-diisopropyl-2,17-dimethyl-4,7,10,15,18-pentaoxo-5,8,11,16,19-pentaazatricosan-23-oic acid, 3-HYDROXY-4-ISOBUTYL-4-[AMINOCARBONYLETHYL(AMINO CARBONYL-2-HYDROXY-5-METHYLHEXYL)TRI(AMINOCARBONYL ISOBUTYL)]BUTANOIC ACID, IHN, L-Alaninamide,N-(3-methyl-1-oxobutyl)-L-valyl-L-valyl-(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl-N-[(1S)-1-[(1S)-2-carboxy-1-hydroxyethyl]-3-methylbutyl]-, Ia Quinidine, Iboctadekin + rituximab, D07IPX, D0J2VB, NSC272671, C34-H63-N5-O9, Pepstatin A, 75% - 25MG 25mg, CID5478883, A2571, C031375, 56-54-2,

Complexity	1060
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	7
Defined Bond Stereocenter Count	0
Exact Mass	685.463g/mol
Formal Charge	0
Heavy Atom Count	48
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	8
Isotope Atom Count	0
Molecular Weight	685.904g/mol
Monoisotopic Mass	685.463g/mol
Rotatable Bond Count	22
Topological Polar Surface Area	223A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3

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

Lot Number