tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-[5-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-6-oxidanylidene-1-phenyl-5-[[4-(phenylcarbonyl)phenyl]methyl]hexan-2-yl]carbamate

Systemtic Name: tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-[5-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-6-oxidanylidene-1-phenyl-5-[[4-(phenylcarbonyl)phenyl]methyl]hexan-2-yl]carbamate Openeye Name: tert-butyl N-[(1S,2R,4R)-5-[[(1S)-1-[[(1S)-2-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-4-[(4-benzoylphenyl)methyl]-1-benzyl-2-hydroxy-5-oxo-pentyl]carbamate CAS Name: N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-[5-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]pentylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[(4-benzoylphenyl)methyl]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamic acid tert-butyl ester IUPAC Name: tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[(4-benzoylphenyl)methyl]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate Traditional Name: N-[(1S,2R,4R)-5-[[(1S)-1-[[(1S)-2-[5-[5-[(3aS,4S,6aR)-2-keto-1,3,3a,4,6,6a-hexahydrothien[3,4-d]imidazol-4-yl]pentanoylamino]pentylamino]-1-benzyl-2-keto-ethyl]carbamoyl]-3-methyl-butyl]amino]-4-(4-benzoylbenzyl)-1-benzyl-2-hydroxy-5-keto-pentyl]carbamic acid tert-butyl ester Formula: C61H81N7O9S MolecularWeight: 1088.40234

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NCCCCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3)NC(=O)C(CC4=CC=C(C=C4)C(=O)C5=CC=CC=C5)CC(C(CC6=CC=CC=C6)NC(=O)OC(C)(C)C)O

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCCCCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)NC(=O)[C@H](CC4=CC=C(C=C4)C(=O)C5=CC=CC=C5)C[C@H]([C@H](CC6=CC=CC=C6)NC(=O)OC(C)(C)C)O

InChI

InChI=1S/C61H81N7O9S/c1-40(2)34-48(58(74)65-49(37-42-22-12-7-13-23-42)57(73)63-33-19-9-18-32-62-53(70)27-17-16-26-52-54-50(39-78-52)66-59(75)68-54)64-56(72)46(35-43-28-30-45(31-29-43)55(71)44-24-14-8-15-25-44)38-51(69)47(36-41-20-10-6-11-21-41)67-60(76)77-61(3,4)5/h6-8,10-15,20-25,28-31,40,46-52,54,69H,9,16-19,26-27,32-39H2,1-5H3,(H,62,70)(H,63,73)(H,64,72)(H,65,74)(H,67,76)(H2,66,68,75)/t46-,47+,48+,49+,50+,51-,52+,54+/m1/s1