K2Z
Summary
| Name: | benzyl [(1S)-1-{[(1S,2S)-1-ethyl-2-hydroxy-3-{[3-(4-methylpiperazin-1-yl)propyl]amino}-3-oxopropyl]carbamoyl}-3-methylbutyl]carbamate |
| Formula: | C27 H45 N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 519.677 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | benzyl [(1S)-1-{[(1S,2S)-1-ethyl-2-hydroxy-3-{[3-(4-methylpiperazin-1-yl)propyl]amino}-3-oxopropyl]carbamoyl}-3-methylbutyl]carbamate (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | phenylmethyl N-[(2S)-1-[[(2S,3S)-2-hydroxy-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxo-pentan-3-yl]amino]-4-methyl-1-oxo-pentan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OCc1ccccc1)NC(C(=O)NC(CC)C(O)C(=O)NCCCN2CCN(CC2)C)CC(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@H](O)C(=O)NCCCN2CCN(C)CC2 |
| SMILES | CACTVS | 3.341 | CC[CH](NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)[CH](O)C(=O)NCCCN2CCN(C)CC2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@@H]([C@@H](C(=O)NCCCN1CCN(CC1)C)O)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(C(C(=O)NCCCN1CCN(CC1)C)O)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2 |
| InChI | InChI | 1.03 | InChI=1S/C27H45N5O5/c1-5-22(24(33)26(35)28-12-9-13-32-16-14-31(4)15-17-32)29-25(34)23(18-20(2)3)30-27(36)37-19-21-10-7-6-8-11-21/h6-8,10-11,20,22-24,33H,5,9,12-19H2,1-4H3,(H,28,35)(H,29,34)(H,30,36)/t22-,23-,24-/m0/s1 |
| InChIKey | InChI | 1.03 | SVPVAMXCDQANIT-HJOGWXRNSA-N |
