YRE
Summary
| Name: | (7S,10S,13S)-N-cyclopentyl-10-[2-(morpholin-4-yl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-7-carboxamide |
| Formula: | C32 H47 N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 597.745 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (7S,10S,13S)-N-cyclopentyl-10-[2-(morpholin-4-yl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-7-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (7~{S},10~{S},13~{S})-~{N}-cyclopentyl-10-(2-morpholin-4-ylethyl)-9,12-bis(oxidanylidene)-13-(2-oxidanylidenepyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1CCCN1C1Cc2cccc(OCCCCC(NC(=O)C(CCN3CCOCC3)NC1=O)C(=O)NC1CCCC1)c2 |
| InChI | InChI | 1.06 | InChI=1S/C32H47N5O6/c38-29-12-6-14-37(29)28-22-23-7-5-10-25(21-23)43-18-4-3-11-26(30(39)33-24-8-1-2-9-24)34-31(40)27(35-32(28)41)13-15-36-16-19-42-20-17-36/h5,7,10,21,24,26-28H,1-4,6,8-9,11-20,22H2,(H,33,39)(H,34,40)(H,35,41)/t26-,27-,28-/m0/s1 |
| InChIKey | InChI | 1.06 | UGEFECOTMZPOER-KCHLEUMXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1CCCN1[C@H]2Cc3cccc(OCCCC[C@H](NC(=O)[C@H](CCN4CCOCC4)NC2=O)C(=O)NC5CCCC5)c3 |
| SMILES | CACTVS | 3.385 | O=C1CCCN1[CH]2Cc3cccc(OCCCC[CH](NC(=O)[CH](CCN4CCOCC4)NC2=O)C(=O)NC5CCCC5)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2cc(c1)OCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](C2)N3CCCC3=O)CCN4CCOCC4)C(=O)NC5CCCC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2cc(c1)OCCCCC(NC(=O)C(NC(=O)C(C2)N3CCCC3=O)CCN4CCOCC4)C(=O)NC5CCCC5 |
