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

Systemtic Name: (3S)-3-[[(2S)-2-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]-methyl-amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[(2S)-2-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-6-(o-tolylcarbamoylamino)hexanoyl]amino]-4-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]-methyl-amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[2-adamantyloxy(oxo)methyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-6-[[(2-methylanilino)-oxomethyl]amino]-1-oxohexyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2S)-2-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-6-(o-tolylcarbamoylamino)hexanoyl]amino]-4-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]-methyl-amino]-4-keto-butyric acid Formula: C50H62N8O9 MolecularWeight: 919.07548

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1NC(=O)NCCCCC(C(=O)NC(CC(=O)O)C(=O)N(C)C(CC2=CC=CC=C2)C(=O)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)OC5C6CC7CC(C6)CC5C7

Isomeric SMILES

CC1=CC=CC=C1NC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)OC5C6CC7CC(C6)CC5C7

InChI

InChI=1S/C50H62N8O9/c1-29-12-6-8-16-37(29)56-49(65)52-19-11-10-18-39(46(62)55-41(27-43(59)60)48(64)58(2)42(45(51)61)25-30-13-4-3-5-14-30)54-47(63)40(26-35-28-53-38-17-9-7-15-36(35)38)57-50(66)67-44-33-21-31-20-32(23-33)24-34(44)22-31/h3-9,12-17,28,31-34,39-42,44,53H,10-11,18-27H2,1-2H3,(H2,51,61)(H,54,63)(H,55,62)(H,57,66)(H,59,60)(H2,52,56,65)/t31?,32?,33?,34?,39-,40-,41-,42-,44?/m0/s1