(3S)-3-[[(2S)-2-[[(2S)-2-[2-[(1R,2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexyl]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[[(2S)-2-[[(2S)-2-[2-[(1R,2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexyl]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[(1R,2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexyl]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[(1R,2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)-1-oxopropyl]amino]cyclohexyl]-1-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[(1R,2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexyl]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[(1R,2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]cyclohexyl]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(methylthio)butanoyl]amino]-4-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]amino]-4-keto-butyric acid Formula: C48H60N8O10S MolecularWeight: 941.1026

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC2CCCCC2CC(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC5=CC=CC=C5)C(=O)N

Isomeric SMILES

CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@H]2CCCC[C@@H]2CC(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N

InChI

InChI=1S/C48H60N8O10S/c1-28(57)51-39(23-30-16-18-33(58)19-17-30)46(64)53-35-14-8-6-12-31(35)25-42(59)52-40(24-32-27-50-36-15-9-7-13-34(32)36)47(65)54-37(20-21-67-2)45(63)56-41(26-43(60)61)48(66)55-38(44(49)62)22-29-10-4-3-5-11-29/h3-5,7,9-11,13,15-19,27,31,35,37-41,50,58H,6,8,12,14,20-26H2,1-2H3,(H2,49,62)(H,51,57)(H,52,59)(H,53,64)(H,54,65)(H,55,66)(H,56,63)(H,60,61)/t31-,35+,37+,38+,39+,40+,41+/m1/s1