(2S)-2-[[(2S)-2-[[16-[[(2S,3S)-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-16-oxidanylidene-hexadecanoyl]amino]-3-(3-nitro-4-oxidanyl-phenyl)propanoyl]amino]-3-phenyl-propanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[16-[[(2S,3S)-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-16-oxidanylidene-hexadecanoyl]amino]-3-(3-nitro-4-oxidanyl-phenyl)propanoyl]amino]-3-phenyl-propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[16-[[(1S,2S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-16-oxo-hexadecanoyl]amino]-3-(4-hydroxy-3-nitro-phenyl)propanoyl]amino]-3-phenyl-propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[16-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,16-dioxohexadecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropyl]amino]-3-phenylpropanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[16-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[16-[[(1S,2S)-1-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]carbamoyl]-2-methyl-butyl]amino]-16-keto-hexadecanoyl]amino]-3-(4-hydroxy-3-nitro-phenyl)propanoyl]amino]-3-phenyl-propionic acid Formula: C49H68N6O10 MolecularWeight: 901.09842

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)NC(CC2=CC(=C(C=C2)O)[N+](=O)[O-])C(=O)NC(CC3=CC=CC=C3)C(=O)O

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC2=CC(=C(C=C2)O)[N+](=O)[O-])C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C49H68N6O10/c1-3-34(2)45(48(61)52-38(46(50)59)30-35-22-16-14-17-23-35)54-44(58)27-21-13-11-9-7-5-4-6-8-10-12-20-26-43(57)51-39(32-37-28-29-42(56)41(33-37)55(64)65)47(60)53-40(49(62)63)31-36-24-18-15-19-25-36/h14-19,22-25,28-29,33-34,38-40,45,56H,3-13,20-21,26-27,30-32H2,1-2H3,(H2,50,59)(H,51,57)(H,52,61)(H,53,60)(H,54,58)(H,62,63)/t34-,38-,39-,40-,45-/m0/s1