(4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminophenyl)methylamino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)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)-2-[(2-aminophenyl)methylamino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)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)-2-[(2-aminophenyl)methylamino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)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)-2-[(2-aminophenyl)methylamino]-4-methyl-1-oxopentyl]amino]-3-(4-hydroxyphenyl)-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)-2-[(2-aminophenyl)methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)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)-2-[(2-aminobenzyl)amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]prolyl]amino]-3-(4-hydroxy-3-nitro-phenyl)propanoyl]amino]-5-keto-valeric acid Formula: C44H57N9O12 MolecularWeight: 903.97648

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C)C(=O)N2CCCC2C(=O)NC(CC3=CC(=C(C=C3)O)[N+](=O)[O-])C(=O)NC(CCC(=O)O)C(=O)N)NCC4=CC=CC=C4N

Isomeric SMILES

C[C@@H](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](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC(C)C)NCC4=CC=CC=C4N

InChI

InChI=1S/C44H57N9O12/c1-24(2)19-32(47-23-28-7-4-5-8-30(28)45)40(59)50-33(20-26-10-13-29(54)14-11-26)41(60)48-25(3)44(63)52-18-6-9-35(52)43(62)51-34(21-27-12-16-37(55)36(22-27)53(64)65)42(61)49-31(39(46)58)15-17-38(56)57/h4-5,7-8,10-14,16,22,24-25,31-35,47,54-55H,6,9,15,17-21,23,45H2,1-3H3,(H2,46,58)(H,48,60)(H,49,61)(H,50,59)(H,51,62)(H,56,57)/t25-,31-,32-,33-,34-,35-/m0/s1