(3S)-4-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]-methyl-amino]-3-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[2-(4-hydroxyphenyl)ethanoylamino]hexanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-4-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]-methyl-amino]-3-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[2-(4-hydroxyphenyl)ethanoylamino]hexanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-4-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]-methyl-amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-(4-hydroxyphenyl)acetyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-(o-tolylcarbamoylamino)hexanoyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-(4-hydroxyphenyl)-1-oxoethyl]amino]-1-oxohexyl]amino]-1-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-6-[[(2-methylanilino)-oxomethyl]amino]-1-oxohexyl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-(4-hydroxyphenyl)acetyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid Traditional Name: (3S)-4-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]-methyl-amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-(4-hydroxyphenyl)acetyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-(o-tolylcarbamoylamino)hexanoyl]amino]-4-keto-butyric acid Formula: C55H68N10O11 MolecularWeight: 1045.18882

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCCNC(=O)NC3=CC=CC=C3C)C(=O)NC(CC(=O)O)C(=O)N(C)C(CC4=CC=CC=C4)C(=O)N)NC(=O)CC5=CC=C(C=C5)O

Isomeric SMILES

CCCC[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCCNC(=O)NC3=CC=CC=C3C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](CC4=CC=CC=C4)C(=O)N)NC(=O)CC5=CC=C(C=C5)O

InChI

InChI=1S/C55H68N10O11/c1-4-5-19-42(60-47(67)29-36-23-25-38(66)26-24-36)51(72)59-33-48(68)61-44(30-37-32-58-41-21-12-10-18-39(37)41)53(74)62-43(22-13-14-27-57-55(76)64-40-20-11-9-15-34(40)2)52(73)63-45(31-49(69)70)54(75)65(3)46(50(56)71)28-35-16-7-6-8-17-35/h6-12,15-18,20-21,23-26,32,42-46,58,66H,4-5,13-14,19,22,27-31,33H2,1-3H3,(H2,56,71)(H,59,72)(H,60,67)(H,61,68)(H,62,74)(H,63,73)(H,69,70)(H2,57,64,76)/t42-,43-,44-,45-,46-/m0/s1