5AM
BENZYL {(1S)-5-AMINO-1-[(S)-HYDROXY(5-{[4-(4-PHENYLBUTANOYL)PIPERAZIN-1-YL]METHYL}-1,2,4-OXADIAZOL-3-YL)METHYL]PENTYL}CARBAMATE
| Created: | 2006-03-30 |
| Last modified: | 2024-09-27 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 84 |
| Chiral Atom Count | 2 |
| Bond Count | 87 |
| Aromatic Bond Count | 17 |
Chemical Component Summary | |
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| Name | BENZYL {(1S)-5-AMINO-1-[(S)-HYDROXY(5-{[4-(4-PHENYLBUTANOYL)PIPERAZIN-1-YL]METHYL}-1,2,4-OXADIAZOL-3-YL)METHYL]PENTYL}CARBAMATE |
| Systematic Name (OpenEye OEToolkits) | phenylmethyl N-[(1S,2S)-6-amino-1-hydroxy-1-[5-[[4-(4-phenylbutanoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate |
| Formula | C31 H42 N6 O5 |
| Molecular Weight | 578.702 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N3CCN(Cc1nc(no1)C(O)C(NC(=O)OCc2ccccc2)CCCCN)CC3)CCCc4ccccc4 |
| SMILES | CACTVS | 3.341 | NCCCC[CH](NC(=O)OCc1ccccc1)[CH](O)c2noc(CN3CCN(CC3)C(=O)CCCc4ccccc4)n2 |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CCCC(=O)N2CCN(CC2)Cc3nc(no3)C(C(CCCCN)NC(=O)OCc4ccccc4)O |
| Canonical SMILES | CACTVS | 3.341 | NCCCC[C@H](NC(=O)OCc1ccccc1)[C@H](O)c2noc(CN3CCN(CC3)C(=O)CCCc4ccccc4)n2 |
| Canonical SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CCCC(=O)N2CCN(CC2)Cc3nc(no3)[C@H]([C@H](CCCCN)NC(=O)OCc4ccccc4)O |
| InChI | InChI | 1.03 | InChI=1S/C31H42N6O5/c32-17-8-7-15-26(33-31(40)41-23-25-12-5-2-6-13-25)29(39)30-34-27(42-35-30)22-36-18-20-37(21-19-36)28(38)16-9-14-24-10-3-1-4-11-24/h1-6,10-13,26,29,39H,7-9,14-23,32H2,(H,33,40)/t26-,29-/m0/s1 |
| InChIKey | InChI | 1.03 | LRPAFCFDXNPFAF-WNJJXGMVSA-N |
Related Resource References
| Resource Name | Reference |
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| PubChem | 11840910 |
