(3R)-3-benzyl-4-[1-[2-(ethylsulfanylmethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid

C31H38N4O4S — CID 68989874

IUPAC(3R)-3-benzyl-4-[1-[2-(ethylsulfanylmethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
SMILESCCSCC1(O)CCCCC1n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C31H38N4O4S/c1-2-40-21-31(39)16-10-9-15-26(31)35-22-32-27(28(35)24-13-7-4-8-14-24)29(36)34-18-17-33(30(37)38)20-25(34)19-23-11-5-3-6-12-23/h3-8,11-14,22,25-26,39H,2,9-10,15-21H2,1H3,(H,37,38)/t25-,26?,31?/m1/s1
InChIKeyUCKZCKCYMHJMRI-ANTXIRGESA-N
MW562.74 g/mol
LogP5.20
Rot. Bonds8

About (3R)-3-benzyl-4-[1-[2-(ethylsulfanylmethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid

(3R)-3-benzyl-4-[1-[2-(ethylsulfanylmethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid (PubChem CID 68989874) has the molecular formula C31H38N4O4S and a molecular weight of 562.74 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[1-[2-(ethylsulfanylmethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-4-[1-[2-(ethylsulfanylmethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
PubChem CID68989874
Molecular FormulaC31H38N4O4S
Molecular Weight562.74 g/mol
Exact Mass562.26
IUPAC Name(3R)-3-benzyl-4-[1-[2-(ethylsulfanylmethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
SMILESCCSCC1(O)CCCCC1n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C31H38N4O4S/c1-2-40-21-31(39)16-10-9-15-26(31)35-22-32-27(28(35)24-13-7-4-8-14-24)29(36)34-18-17-33(30(37)38)20-25(34)19-23-11-5-3-6-12-23/h3-8,11-14,22,25-26,39H,2,9-10,15-21H2,1H3,(H,37,38)/t25-,26?,31?/m1/s1
InChIKeyUCKZCKCYMHJMRI-ANTXIRGESA-N
XLogP5.20
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-3-benzyl-4-[1-[2-(ethylsulfanylmethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

(3R)-3-benzyl-4-[1-[2-hydroxy-2-(3-hydroxypropoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68986958
(3R)-4-[1-[2-(3-aminopropyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid
CID 68986924
(3R)-3-benzyl-4-[1-[2-hydroxy-2-(2-methylsulfanylethoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68985407
(3R)-3-benzyl-4-[1-[2-hydroxy-2-(3-methoxypropoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68990430
(3R)-3-benzyl-4-[1-[2-hydroxy-2-[(3-hydroxy-3-methylbutoxy)methyl]cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68990762
tert-butyl (3R)-3-benzyl-4-[1-[2-hydroxy-2-(hydroxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
CID 86631857
(3R)-3-benzyl-4-[1-[2-hydroxy-2-(1,3-thiazol-2-ylmethoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68989492
tert-butyl (3R)-3-benzyl-4-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
CID 90768958
(3S)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-(phenylsulfanylmethyl)piperazine-1-carboxylic acid
CID 68989197
(3R)-3-benzyl-4-[1-[(1S,2R)-2-(ethylcarbamoylamino)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68989912
(3R)-3-benzyl-4-[1-[(1S)-2-oxocyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68989002
(3R)-3-benzyl-4-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68992214

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[1-[2-(ethylsulfanylmethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-benzyl-4-[1-[2-(ethylsulfanylmethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid (CID 68989874) is (3R)-3-benzyl-4-[1-[2-(ethylsulfanylmethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-benzyl-4-[1-[2-(ethylsulfanylmethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-benzyl-4-[1-[2-(ethylsulfanylmethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid is CCSCC1(O)CCCCC1n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2Cc2ccccc2)c1-c1ccccc1.
What is the InChIKey of (3R)-3-benzyl-4-[1-[2-(ethylsulfanylmethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?
The InChIKey is UCKZCKCYMHJMRI-ANTXIRGESA-N. The full InChI is InChI=1S/C31H38N4O4S/c1-2-40-21-31(39)16-10-9-15-26(31)35-22-32-27(28(35)24-13-7-4-8-14-24)29(36)34-18-17-33(30(37)38)20-25(34)19-23-11-5-3-6-12-23/h3-8,11-14,22,25-26,39H,2,9-10,15-21H2,1H3,(H,37,38)/t25-,26?,31?/m1/s1.
What are the key properties of (3R)-3-benzyl-4-[1-[2-(ethylsulfanylmethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?
(3R)-3-benzyl-4-[1-[2-(ethylsulfanylmethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 562.74 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-[1-[2-(ethylsulfanylmethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68989874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).