A1CY5
Summary
| Name: | methyl N-{[(2R)-1-({(5R,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododecan-8-yl}amino)-1-oxo-3-phenylpropan-2-yl]carbamoyl}-L-valinate |
| Formula: | C33 H44 F N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 625.731 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | methyl N-{[(2R)-1-({(5R,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododecan-8-yl}amino)-1-oxo-3-phenylpropan-2-yl]carbamoyl}-L-valinate |
| OpenEye OEToolkits | 3.1.0.0 | methyl (2~{S})-2-[[(2~{R})-1-[[(5~{R},8~{S})-5-[(3-fluorophenyl)methyl]-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoylamino]-3-methyl-butanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(OC)C(NC(=O)NC(Cc1ccccc1)C(=O)NC1CCCCNC(=O)CCC(Cc2cccc(F)c2)NC1=O)C(C)C |
| InChI | InChI | 1.06 | InChI=1S/C33H44FN5O6/c1-21(2)29(32(43)45-3)39-33(44)38-27(20-22-10-5-4-6-11-22)31(42)37-26-14-7-8-17-35-28(40)16-15-25(36-30(26)41)19-23-12-9-13-24(34)18-23/h4-6,9-13,18,21,25-27,29H,7-8,14-17,19-20H2,1-3H3,(H,35,40)(H,36,41)(H,37,42)(H2,38,39,44)/t25-,26+,27-,29+/m1/s1 |
| InChIKey | InChI | 1.06 | JXWBMCOYNYABKK-LEZVCQOQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@@H](NC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2CCCCNC(=O)CC[C@H](Cc3cccc(F)c3)NC2=O)C(C)C |
| SMILES | CACTVS | 3.385 | COC(=O)[CH](NC(=O)N[CH](Cc1ccccc1)C(=O)N[CH]2CCCCNC(=O)CC[CH](Cc3cccc(F)c3)NC2=O)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)[C@@H](C(=O)OC)NC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2CCCCNC(=O)CC[C@@H](NC2=O)Cc3cccc(c3)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)C(C(=O)OC)NC(=O)NC(Cc1ccccc1)C(=O)NC2CCCCNC(=O)CCC(NC2=O)Cc3cccc(c3)F |
