(4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2-aminophenyl)methylamino]-4-methylsulfanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(3-nitro-4-oxidanyl-phenyl)propanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2-aminophenyl)methylamino]-4-methylsulfanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(3-nitro-4-oxidanyl-phenyl)propanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-5-amino-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2-aminophenyl)methylamino]-4-methylsulfanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxy-3-nitro-phenyl)propanoyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-5-amino-4-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2-aminophenyl)methylamino]-4-(methylthio)-1-oxobutyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxopropyl]amino]-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropyl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-5-amino-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2-aminophenyl)methylamino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-5-oxopentanoic acid Traditional Name: (4S)-5-amino-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2-aminobenzyl)amino]-4-(methylthio)butanoyl]amino]-3-methyl-pentanoyl]amino]propanoyl]amino]propanoyl]prolyl]amino]-3-(4-hydroxy-3-nitro-phenyl)propanoyl]amino]-5-keto-valeric acid Formula: C43H62N10O12S MolecularWeight: 943.07718

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CC2=CC(=C(C=C2)O)[N+](=O)[O-])C(=O)NC(CCC(=O)O)C(=O)N)NC(=O)C(CCSC)NCC3=CC=CC=C3N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC(=C(C=C2)O)[N+](=O)[O-])C(=O)N[C@@H](CCC(=O)O)C(=O)N)NC(=O)[C@H](CCSC)NCC3=CC=CC=C3N

InChI

InChI=1S/C43H62N10O12S/c1-6-23(2)36(51-39(59)30(17-19-66-5)46-22-27-10-7-8-11-28(27)44)42(62)47-24(3)38(58)48-25(4)43(63)52-18-9-12-32(52)41(61)50-31(20-26-13-15-34(54)33(21-26)53(64)65)40(60)49-29(37(45)57)14-16-35(55)56/h7-8,10-11,13,15,21,23-25,29-32,36,46,54H,6,9,12,14,16-20,22,44H2,1-5H3,(H2,45,57)(H,47,62)(H,48,58)(H,49,60)(H,50,61)(H,51,59)(H,55,56)/t23-,24-,25-,29-,30-,31-,32-,36-/m0/s1