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

Systemtic Name: (2S)-2-[[(2S)-4-azanyl-2-[[16-[[(2S,3S)-1-[[(2S)-1-azanyl-3-(3-nitro-4-oxidanyl-phenyl)-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-16-oxidanylidene-hexadecanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoic acid Openeye Name: (2S)-2-[[(2S)-4-amino-2-[[16-[[(1S,2S)-1-[[(1S)-2-amino-1-[(4-hydroxy-3-nitro-phenyl)methyl]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-16-oxo-hexadecanoyl]amino]-4-oxo-butanoyl]amino]-3-phenyl-propanoic acid CAS Name: (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,16-dioxohexadecyl]amino]-1,4-dioxobutyl]amino]-3-phenylpropanoic acid IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid Traditional Name: (2S)-2-[[(2S)-4-amino-2-[[16-[[(1S,2S)-1-[[(1S)-2-amino-1-(4-hydroxy-3-nitro-benzyl)-2-keto-ethyl]carbamoyl]-2-methyl-butyl]amino]-16-keto-hexadecanoyl]amino]-4-keto-butanoyl]amino]-3-phenyl-propionic acid Formula: C44H65N7O11 MolecularWeight: 868.0272

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C44H65N7O11/c1-3-29(2)40(43(58)48-32(41(46)56)26-31-23-24-36(52)35(27-31)51(61)62)50-39(55)22-18-13-11-9-7-5-4-6-8-10-12-17-21-38(54)47-33(28-37(45)53)42(57)49-34(44(59)60)25-30-19-15-14-16-20-30/h14-16,19-20,23-24,27,29,32-34,40,52H,3-13,17-18,21-22,25-26,28H2,1-2H3,(H2,45,53)(H2,46,56)(H,47,54)(H,48,58)(H,49,57)(H,50,55)(H,59,60)/t29-,32-,33-,34-,40-/m0/s1