[(2S,4S)-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]amino]-5-oxidanylidene-4-(phenylmethyl)pentan-2-yl] 6-[[4-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]carbonylamino]hexanoate

Systemtic Name: [(2S,4S)-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]amino]-5-oxidanylidene-4-(phenylmethyl)pentan-2-yl] 6-[[4-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]carbonylamino]hexanoate Openeye Name: [(1S,3S)-3-benzyl-1-[[(2S)-2-(tert-butylcarbamoyl)-4-(3-pyridylmethyl)piperazin-1-yl]methyl]-4-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-4-oxo-butyl] 6-[[4-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexanoate CAS Name: 6-[[[4-[[2-[2-[2-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]ethoxy]ethoxy]ethylamino]-oxomethyl]phenyl]-oxomethyl]amino]hexanoic acid [(2S,4S)-1-[(2S)-2-[(tert-butylamino)-oxomethyl]-4-(3-pyridinylmethyl)-1-piperazinyl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(phenylmethyl)pentan-2-yl] ester IUPAC Name: [(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-2-yl] 6-[[4-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexanoate Traditional Name: 6-[[4-[2-[2-[2-[5-[(3aS,4S,6aR)-2-keto-1,3,3a,4,6,6a-hexahydrothien[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexanoic acid [(1S,3S)-3-benzyl-1-[[(2S)-2-(tert-butylcarbamoyl)-4-(3-pyridylmethyl)piperazino]methyl]-4-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-4-keto-butyl] ester Formula: C66H90N10O11S MolecularWeight: 1231.5462

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)OC(=O)CCCCCNC(=O)C5=CC=C(C=C5)C(=O)NCCOCCOCCNC(=O)CCCCC6C7C(CS6)NC(=O)N7)CC8=CN=CC=C8

Isomeric SMILES

CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)OC(=O)CCCCCNC(=O)C5=CC=C(C=C5)C(=O)NCCOCCOCCNC(=O)CCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7)CC8=CN=CC=C8

InChI

InChI=1S/C66H90N10O11S/c1-66(2,3)74-64(83)54-43-75(41-46-17-14-27-67-40-46)31-32-76(54)42-51(38-50(37-45-15-6-4-7-16-45)63(82)72-59-52-19-10-9-18-49(52)39-55(59)77)87-58(79)22-8-5-13-28-69-61(80)47-23-25-48(26-24-47)62(81)70-30-34-86-36-35-85-33-29-68-57(78)21-12-11-20-56-60-53(44-88-56)71-65(84)73-60/h4,6-7,9-10,14-19,23-27,40,50-51,53-56,59-60,77H,5,8,11-13,20-22,28-39,41-44H2,1-3H3,(H,68,78)(H,69,80)(H,70,81)(H,72,82)(H,74,83)(H2,71,73,84)/t50-,51-,53-,54-,55+,56-,59-,60-/m0/s1