(3R)-4-[1-[(1S,2S)-2-(3-aminopropoxy)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid

C31H39N5O4 — CID 68989707

IUPAC(3R)-4-[1-[(1S,2S)-2-(3-aminopropoxy)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid
SMILESNCCCO[C@H]1CCCC[C@@H]1n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C31H39N5O4/c32-16-9-19-40-27-15-8-7-14-26(27)36-22-33-28(29(36)24-12-5-2-6-13-24)30(37)35-18-17-34(31(38)39)21-25(35)20-23-10-3-1-4-11-23/h1-6,10-13,22,25-27H,7-9,14-21,32H2,(H,38,39)/t25-,26+,27+/m1/s1
InChIKeyPKNSKYVUPKTOQX-PVHODMMVSA-N
MW545.68 g/mol
LogP4.45
Rot. Bonds9

About (3R)-4-[1-[(1S,2S)-2-(3-aminopropoxy)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid

(3R)-4-[1-[(1S,2S)-2-(3-aminopropoxy)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid (PubChem CID 68989707) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is (3R)-4-[1-[(1S,2S)-2-(3-aminopropoxy)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[1-[(1S,2S)-2-(3-aminopropoxy)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid
PubChem CID68989707
Molecular FormulaC31H39N5O4
Molecular Weight545.68 g/mol
Exact Mass545.30
IUPAC Name(3R)-4-[1-[(1S,2S)-2-(3-aminopropoxy)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid
SMILESNCCCO[C@H]1CCCC[C@@H]1n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C31H39N5O4/c32-16-9-19-40-27-15-8-7-14-26(27)36-22-33-28(29(36)24-12-5-2-6-13-24)30(37)35-18-17-34(31(38)39)21-25(35)20-23-10-3-1-4-11-23/h1-6,10-13,22,25-27H,7-9,14-21,32H2,(H,38,39)/t25-,26+,27+/m1/s1
InChIKeyPKNSKYVUPKTOQX-PVHODMMVSA-N
XLogP4.45
TPSA113.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-4-[1-[(1S,2S)-2-(3-aminopropoxy)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-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)-3-benzyl-4-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68992214
(3R)-4-[1-[2-(3-aminopropyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid
CID 68986924
(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-[2-hydroxy-2-(3-hydroxypropoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68986958
(3R)-3-benzyl-4-[1-[(1S)-2-oxocyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68989002
[(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-(3-methoxypropoxy)cycloheptyl]-5-phenylimidazol-4-yl]methanone
CID 68987017
(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-[(1S,2R)-2-(ethylcarbamoylamino)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68989912
(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
(3R)-3-benzyl-4-[1-[2-hydroxy-2-(2-methylsulfanylethoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68985407

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[1-[(1S,2S)-2-(3-aminopropoxy)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid?
The IUPAC name of (3R)-4-[1-[(1S,2S)-2-(3-aminopropoxy)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid (CID 68989707) is (3R)-4-[1-[(1S,2S)-2-(3-aminopropoxy)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-4-[1-[(1S,2S)-2-(3-aminopropoxy)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid?
The canonical SMILES for (3R)-4-[1-[(1S,2S)-2-(3-aminopropoxy)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid is NCCCO[C@H]1CCCC[C@@H]1n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2Cc2ccccc2)c1-c1ccccc1.
What is the InChIKey of (3R)-4-[1-[(1S,2S)-2-(3-aminopropoxy)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid?
The InChIKey is PKNSKYVUPKTOQX-PVHODMMVSA-N. The full InChI is InChI=1S/C31H39N5O4/c32-16-9-19-40-27-15-8-7-14-26(27)36-22-33-28(29(36)24-12-5-2-6-13-24)30(37)35-18-17-34(31(38)39)21-25(35)20-23-10-3-1-4-11-23/h1-6,10-13,22,25-27H,7-9,14-21,32H2,(H,38,39)/t25-,26+,27+/m1/s1.
What are the key properties of (3R)-4-[1-[(1S,2S)-2-(3-aminopropoxy)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid?
(3R)-4-[1-[(1S,2S)-2-(3-aminopropoxy)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid has a molecular weight of 545.68 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[1-[(1S,2S)-2-(3-aminopropoxy)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid is sourced from PubChem (CID 68989707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).