M0U
Summary
Name: | 1-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-5-[4-[(cyclohexylmethylamino)methyl]phenyl]-~{N}-ethyl-1,2,3-triazole-4-carboxamide |
Formula: | C28 H37 N5 O3 |
Formal charge: | 0 |
Formula weight: | 491.625 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | 1-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-5-[4-[(cyclohexylmethylamino)methyl]phenyl]-~{N}-ethyl-1,2,3-triazole-4-carboxamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.06 | InChI=1S/C28H37N5O3/c1-4-30-28(36)26-27(33(32-31-26)23-14-22(18(2)3)24(34)15-25(23)35)21-12-10-20(11-13-21)17-29-16-19-8-6-5-7-9-19/h10-15,18-19,29,34-35H,4-9,16-17H2,1-3H3,(H,30,36) |
InChIKey | InChI | 1.06 | IFJMXDFIGLLVMW-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCNC(=O)c1nnn(c2cc(C(C)C)c(O)cc2O)c1c3ccc(CNCC4CCCCC4)cc3 |
SMILES | CACTVS | 3.385 | CCNC(=O)c1nnn(c2cc(C(C)C)c(O)cc2O)c1c3ccc(CNCC4CCCCC4)cc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCNC(=O)c1c(n(nn1)c2cc(c(cc2O)O)C(C)C)c3ccc(cc3)CNCC4CCCCC4 |
SMILES | OpenEye OEToolkits | 2.0.7 | CCNC(=O)c1c(n(nn1)c2cc(c(cc2O)O)C(C)C)c3ccc(cc3)CNCC4CCCCC4 |