(3S)-4-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]ethanoylamino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-4-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]ethanoylamino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-4-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-(4-sulfooxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxo-3-(4-sulfooxyphenyl)propyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxoethyl]amino]-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid Traditional Name: (3S)-4-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-(4-sulfoxyphenyl)propanoyl]amino]-4-(methylthio)butanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(methylthio)butanoyl]amino]-4-keto-butyric acid Formula: C50H65N9O15S3 MolecularWeight: 1128.2974

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)OS(=O)(=O)O)C(=O)NC(CCSC)C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC4=CC=CC=C4)C(=O)N

Isomeric SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)OS(=O)(=O)O)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N

InChI

InChI=1S/C50H65N9O15S3/c1-50(2,3)73-49(69)59-38(24-30-15-17-32(18-16-30)74-77(70,71)72)46(66)55-35(19-21-75-4)44(64)53-28-41(60)54-39(25-31-27-52-34-14-10-9-13-33(31)34)47(67)56-36(20-22-76-5)45(65)58-40(26-42(61)62)48(68)57-37(43(51)63)23-29-11-7-6-8-12-29/h6-18,27,35-40,52H,19-26,28H2,1-5H3,(H2,51,63)(H,53,64)(H,54,60)(H,55,66)(H,56,67)(H,57,68)(H,58,65)(H,59,69)(H,61,62)(H,70,71,72)/t35-,36-,37-,38-,39-,40-/m0/s1