U5Y
Summary
| Name: | (12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}-2-oxa-11,14-diazatricyclo[15.2.2.1~3,7~]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxamide |
| Formula: | C39 H39 F N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 662.749 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}-2-oxa-11,14-diazatricyclo[15.2.2.1~3,7~]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (12~{S},15~{S})-~{N}-[(2-fluorophenyl)methyl]-10,13-bis(oxidanylidene)-12-[2-oxidanylidene-2-[(2~{R})-2-phenylpyrrolidin-1-yl]ethyl]-2-oxa-11,14-diazatricyclo[15.2.2.1^{3,7}]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2(CCc1cccc(c1)Oc6ccc(CC(NC(C(N2)CC(N4CCCC4c3ccccc3)=O)=O)C(=O)NCc5c(F)cccc5)cc6)=O |
| InChI | InChI | 1.03 | InChI=1S/C39H39FN4O5/c40-32-13-5-4-11-29(32)25-41-38(47)33-23-27-15-18-30(19-16-27)49-31-12-6-8-26(22-31)17-20-36(45)42-34(39(48)43-33)24-37(46)44-21-7-14-35(44)28-9-2-1-3-10-28/h1-6,8-13,15-16,18-19,22,33-35H,7,14,17,20-21,23-25H2,(H,41,47)(H,42,45)(H,43,48)/t33-,34-,35+/m0/s1 |
| InChIKey | InChI | 1.03 | GSMYFOQUVZHNEZ-PUPDPRJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1ccccc1CNC(=O)[C@@H]2Cc3ccc(Oc4cccc(CCC(=O)N[C@@H](CC(=O)N5CCC[C@@H]5c6ccccc6)C(=O)N2)c4)cc3 |
| SMILES | CACTVS | 3.385 | Fc1ccccc1CNC(=O)[CH]2Cc3ccc(Oc4cccc(CCC(=O)N[CH](CC(=O)N5CCC[CH]5c6ccccc6)C(=O)N2)c4)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)[C@H]2CCCN2C(=O)C[C@H]3C(=O)N[C@@H](Cc4ccc(cc4)Oc5cccc(c5)CCC(=O)N3)C(=O)NCc6ccccc6F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C2CCCN2C(=O)CC3C(=O)NC(Cc4ccc(cc4)Oc5cccc(c5)CCC(=O)N3)C(=O)NCc6ccccc6F |
