XMN
Summary
Name: | 3-[4-[[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]methyl]-3-fluoranyl-phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid |
Formula: | C22 H24 F N3 O4 |
Formal charge: | 0 |
Formula weight: | 413.442 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | 3-[4-[[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]methyl]-3-fluoranyl-phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.06 | InChI=1S/C22H24FN3O4/c1-11(2)14-4-3-5-15-18(20(22(29)30)26-19(14)15)12-6-7-13(16(23)8-12)9-25-21(28)17(24)10-27/h3-8,11,17,26-27H,9-10,24H2,1-2H3,(H,25,28)(H,29,30)/t17-/m0/s1 |
InChIKey | InChI | 1.06 | BNXITUVWUNJYBN-KRWDZBQOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(CNC(=O)[C@@H](N)CO)c(F)c3 |
SMILES | CACTVS | 3.385 | CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(CNC(=O)[CH](N)CO)c(F)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CNC(=O)[C@H](CO)N)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CNC(=O)C(CO)N)C(=O)O |