OPJ
Summary
| Name: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-({1-[(methoxycarbonyl)amino]cyclopentane-1-carbonyl}amino)-1,6-diphenylhexan-2-yl]carbamate |
| Formula: | C33 H43 N3 O8 |
| Formal charge: | 0 |
| Formula weight: | 609.71 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-({1-[(methoxycarbonyl)amino]cyclopentane-1-carbonyl}amino)-1,6-diphenylhexan-2-yl]carbamate |
| OpenEye OEToolkits | 2.0.7 | methyl ~{N}-[1-[[(2~{S},3~{S},5~{S})-5-[[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-oxidanyl-1,6-diphenyl-hexan-2-yl]carbamoyl]cyclopentyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(ccccc1)CC(C(CC(NC(OC2C3C(OC2)OCC3)=O)Cc4ccccc4)O)NC(=O)C5(CCCC5)NC(=O)OC |
| InChI | InChI | 1.03 | InChI=1S/C33H43N3O8/c1-41-32(40)36-33(15-8-9-16-33)30(38)35-26(19-23-12-6-3-7-13-23)27(37)20-24(18-22-10-4-2-5-11-22)34-31(39)44-28-21-43-29-25(28)14-17-42-29/h2-7,10-13,24-29,37H,8-9,14-21H2,1H3,(H,34,39)(H,35,38)(H,36,40)/t24-,25-,26-,27-,28-,29+/m0/s1 |
| InChIKey | InChI | 1.03 | YTBBVCQPJXFQBH-VEIVPZTASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)NC1(CCCC1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@@H]45 |
| SMILES | CACTVS | 3.385 | COC(=O)NC1(CCCC1)C(=O)N[CH](Cc2ccccc2)[CH](O)C[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5OCC[CH]45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COC(=O)NC1(CCCC1)C(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | COC(=O)NC1(CCCC1)C(=O)NC(Cc2ccccc2)C(CC(Cc3ccccc3)NC(=O)OC4COC5C4CCO5)O |
