(phenylmethyl) (3S)-4-[[(2S)-1-[[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-azanyl-3-(4-sulfooxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-4-oxidanylidene-butanoate

Systemtic Name: (phenylmethyl) (3S)-4-[[(2S)-1-[[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-azanyl-3-(4-sulfooxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-4-oxidanylidene-butanoate Openeye Name: benzyl (3S)-4-[[(1S)-1-[[(1S)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]amino]-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-4-oxo-butanoate CAS Name: (3S)-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-1-oxo-3-(4-sulfooxyphenyl)propyl]amino]-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-4-oxobutanoic acid (phenylmethyl) ester IUPAC Name: benzyl (3S)-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoate Traditional Name: (3S)-4-[[(1S)-1-[[(1S)-1-[(2-amino-2-keto-ethyl)carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]amino]-3-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-sulfoxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-4-keto-butyric acid benzyl ester Formula: C44H58N8O13S MolecularWeight: 939.04212

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(C(C)C)C(=O)NCC(=O)N)NC(=O)C(CC(=O)OCC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)OS(=O)(=O)O)N

Isomeric SMILES

C[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)OCC2=CC=CC=C2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N)NC(=O)[C@H](CC3=CC=C(C=C3)OS(=O)(=O)O)N

InChI

InChI=1S/C44H58N8O13S/c1-25(2)37(43(59)47-23-35(46)53)52-44(60)38(26(3)4)51-42(58)34(22-36(54)64-24-30-14-10-7-11-15-30)50-41(57)33(21-28-12-8-6-9-13-28)49-39(55)27(5)48-40(56)32(45)20-29-16-18-31(19-17-29)65-66(61,62)63/h6-19,25-27,32-34,37-38H,20-24,45H2,1-5H3,(H2,46,53)(H,47,59)(H,48,56)(H,49,55)(H,50,57)(H,51,58)(H,52,60)(H,61,62,63)/t27-,32+,33+,34+,37+,38+/m1/s1