(3R)-3-benzyl-4-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylic acid

C31H36N4O4 — CID 68992214

IUPAC(3R)-3-benzyl-4-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylic acid
SMILESC=CCO[C@H]1CCCC[C@@H]1n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C31H36N4O4/c1-2-19-39-27-16-10-9-15-26(27)35-22-32-28(29(35)24-13-7-4-8-14-24)30(36)34-18-17-33(31(37)38)21-25(34)20-23-11-5-3-6-12-23/h2-8,11-14,22,25-27H,1,9-10,15-21H2,(H,37,38)/t25-,26+,27+/m1/s1
InChIKeyBABMFRNSPZBSJM-PVHODMMVSA-N
MW528.65 g/mol
LogP5.28
Rot. Bonds8

About (3R)-3-benzyl-4-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylic acid

(3R)-3-benzyl-4-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylic acid (PubChem CID 68992214) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-4-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylic acid
PubChem CID68992214
Molecular FormulaC31H36N4O4
Molecular Weight528.65 g/mol
Exact Mass528.27
IUPAC Name(3R)-3-benzyl-4-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylic acid
SMILESC=CCO[C@H]1CCCC[C@@H]1n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C31H36N4O4/c1-2-19-39-27-16-10-9-15-26(27)35-22-32-28(29(35)24-13-7-4-8-14-24)30(36)34-18-17-33(31(37)38)21-25(34)20-23-11-5-3-6-12-23/h2-8,11-14,22,25-27H,1,9-10,15-21H2,(H,37,38)/t25-,26+,27+/m1/s1
InChIKeyBABMFRNSPZBSJM-PVHODMMVSA-N
XLogP5.28
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R)-3-benzyl-4-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-4-[1-[(1S,2S)-2-(3-aminopropoxy)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid
CID 68989707
[(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazol-4-yl]methanone
CID 68990733
(3R)-3-benzyl-4-[1-[(1S,2R)-2-(4-nitrobenzoyl)oxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68989587
(3R)-3-benzyl-4-[1-[(1S,2R)-2-(4-nitrobenzoyl)oxycycloheptyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68987371
(3R)-3-benzyl-4-[1-[(1S)-2-oxocyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68989002
(3R)-3-benzyl-4-[1-[(1S,2R)-2-(ethylcarbamoylamino)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68989912
(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-(ethylsulfanylmethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68989874
(3R)-3-benzyl-4-[1-(2-oxo-1-phenylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68665550
(3R)-3-benzyl-4-[1-[2-hydroxy-2-(3-hydroxypropoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68986958
(3R)-3-benzyl-4-[1-[1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68664956
(3R)-3-benzyl-4-[1-[2-hydroxy-2-[(3-hydroxy-3-methylbutoxy)methyl]cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68990762

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-benzyl-4-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylic acid (CID 68992214) is (3R)-3-benzyl-4-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-benzyl-4-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-benzyl-4-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylic acid is C=CCO[C@H]1CCCC[C@@H]1n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2Cc2ccccc2)c1-c1ccccc1.
What is the InChIKey of (3R)-3-benzyl-4-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylic acid?
The InChIKey is BABMFRNSPZBSJM-PVHODMMVSA-N. The full InChI is InChI=1S/C31H36N4O4/c1-2-19-39-27-16-10-9-15-26(27)35-22-32-28(29(35)24-13-7-4-8-14-24)30(36)34-18-17-33(31(37)38)21-25(34)20-23-11-5-3-6-12-23/h2-8,11-14,22,25-27H,1,9-10,15-21H2,(H,37,38)/t25-,26+,27+/m1/s1.
What are the key properties of (3R)-3-benzyl-4-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylic acid?
(3R)-3-benzyl-4-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 528.65 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68992214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).