(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminophenyl)carbonylamino]-3-phenyl-propanoyl]amino]-4-azanyl-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]butanedioic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminophenyl)carbonylamino]-3-phenyl-propanoyl]amino]-4-azanyl-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]butanedioic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-3-phenyl-propanoyl]amino]-4-oxo-butanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]butanedioic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2-aminophenyl)-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]-1,4-dioxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-methyl-1-oxopentyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-3-(4-nitrophenyl)-1-oxopropyl]amino]butanedioic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]butanedioic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-(anthraniloylamino)-3-phenyl-propanoyl]amino]-4-keto-butanoyl]prolyl]amino]-4-methyl-pentanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]succinic acid Formula: C53H65N11O19 MolecularWeight: 1160.1455

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C2CCCN2C(=O)C(CC(=O)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)C4=CC=CC=C4N

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)C4=CC=CC=C4N

InChI

InChI=1S/C53H65N11O19/c1-27(2)21-34(60-51(78)40-13-8-20-63(40)52(79)38(24-41(55)65)61-48(75)35(22-28-9-4-3-5-10-28)57-45(72)31-11-6-7-12-32(31)54)47(74)59-37(25-43(68)69)50(77)56-33(18-19-42(66)67)46(73)58-36(23-29-14-16-30(17-15-29)64(82)83)49(76)62-39(53(80)81)26-44(70)71/h3-7,9-12,14-17,27,33-40H,8,13,18-26,54H2,1-2H3,(H2,55,65)(H,56,77)(H,57,72)(H,58,73)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,66,67)(H,68,69)(H,70,71)(H,80,81)/t33-,34-,35-,36-,37-,38-,39-,40-/m0/s1