OO4
Summary
| Name: | methyl [(1S)-1-cyclopropyl-2-({(2S,3S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate |
| Formula: | C32 H41 N3 O8 |
| Formal charge: | 0 |
| Formula weight: | 595.683 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl [(1S)-1-cyclopropyl-2-({(2S,3S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate |
| OpenEye OEToolkits | 2.0.7 | methyl ~{N}-[(1~{S})-2-[[(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]amino]-1-cyclopropyl-2-oxidanylidene-ethyl]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)C(C5CC5)NC(OC)=O |
| InChI | InChI | 1.03 | InChI=1S/C32H41N3O8/c1-40-31(38)35-28(22-12-13-22)29(37)34-25(17-21-10-6-3-7-11-21)26(36)18-23(16-20-8-4-2-5-9-20)33-32(39)43-27-19-42-30-24(27)14-15-41-30/h2-11,22-28,30,36H,12-19H2,1H3,(H,33,39)(H,34,37)(H,35,38)/t23-,24-,25-,26-,27-,28-,30+/m0/s1 |
| InChIKey | InChI | 1.03 | UAUIISPUXGSUCV-DMVQEWIISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)N[C@@H](C1CC1)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)N[CH](C1CC1)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)N[C@@H](C1CC1)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)NC(C1CC1)C(=O)NC(Cc2ccccc2)C(CC(Cc3ccccc3)NC(=O)OC4COC5C4CCO5)O |
