6TH
Summary
Name: | (2~{S})-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide |
Formula: | C22 H32 Cl N3 O3 |
Formal charge: | 0 |
Formula weight: | 421.961 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.5 | (2~{S})-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C22H32ClN3O3/c23-18-9-8-16(14-27)17(12-18)13-25-21(28)20-7-4-10-26(20)22(29)19(24)11-15-5-2-1-3-6-15/h8-9,12,15,19-20,27H,1-7,10-11,13-14,24H2,(H,25,28)/t19-,20+/m1/s1 |
InChIKey | InChI | 1.03 | DQPDUJDTFYTAKL-UXHICEINSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | N[C@H](CC1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3CO |
SMILES | CACTVS | 3.385 | N[CH](CC1CCCCC1)C(=O)N2CCC[CH]2C(=O)NCc3cc(Cl)ccc3CO |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | c1cc(c(cc1Cl)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)N)CO |
SMILES | OpenEye OEToolkits | 2.0.5 | c1cc(c(cc1Cl)CNC(=O)C2CCCN2C(=O)C(CC3CCCCC3)N)CO |