B3C
Summary
| Name: | benzyl [(1R)-1-({(2S,4R)-2-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-4-[(4-methylbenzyl)oxy]pyrrolidin-1-yl}carbonyl)-3-phenylpropyl]carbamate |
| Formula: | C44 H51 N5 O7 |
| Formal charge: | 0 |
| Formula weight: | 761.905 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | benzyl [(1R)-1-({(2S,4R)-2-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-4-[(4-methylbenzyl)oxy]pyrrolidin-1-yl}carbonyl)-3-phenylpropyl]carbamate |
| OpenEye OEToolkits | 1.5.0 | phenylmethyl N-[(2R)-1-[(2S,4R)-2-[[(1S,2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-hydroxy-hexan-2-yl]carbamoyl]-4-[(4-methylphenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-phenyl-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OCc1ccccc1)NC(C(=O)N3CC(OCc2ccc(cc2)C)CC3C(=O)NC(CCCCN)C(O)c4nc5ccccc5o4)CCc6ccccc6 |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1ccc(CO[C@@H]2C[C@H](N(C2)C(=O)[C@@H](CCc3ccccc3)NC(=O)OCc4ccccc4)C(=O)N[C@@H](CCCCN)[C@H](O)c5oc6ccccc6n5)cc1 |
| SMILES | CACTVS | 3.341 | Cc1ccc(CO[CH]2C[CH](N(C2)C(=O)[CH](CCc3ccccc3)NC(=O)OCc4ccccc4)C(=O)N[CH](CCCCN)[CH](O)c5oc6ccccc6n5)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1ccc(cc1)CO[C@@H]2C[C@H](N(C2)C(=O)[C@@H](CCc3ccccc3)NC(=O)OCc4ccccc4)C(=O)N[C@@H](CCCCN)[C@@H](c5nc6ccccc6o5)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1ccc(cc1)COC2CC(N(C2)C(=O)C(CCc3ccccc3)NC(=O)OCc4ccccc4)C(=O)NC(CCCCN)C(c5nc6ccccc6o5)O |
| InChI | InChI | 1.03 | InChI=1S/C44H51N5O7/c1-30-19-21-33(22-20-30)28-54-34-26-38(41(51)46-36(17-10-11-25-45)40(50)42-47-35-16-8-9-18-39(35)56-42)49(27-34)43(52)37(24-23-31-12-4-2-5-13-31)48-44(53)55-29-32-14-6-3-7-15-32/h2-9,12-16,18-22,34,36-38,40,50H,10-11,17,23-29,45H2,1H3,(H,46,51)(H,48,53)/t34-,36+,37-,38+,40+/m1/s1 |
| InChIKey | InChI | 1.03 | TVIIOXGKJUPSLO-XBIDFNDNSA-N |
