(3R)-4-[1-[2-(3-aminopropyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid

C31H39N5O4 — CID 68986924

IUPAC(3R)-4-[1-[2-(3-aminopropyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid
SMILESNCCCC1(O)CCCCC1n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C31H39N5O4/c32-17-9-16-31(40)15-8-7-14-26(31)36-22-33-27(28(36)24-12-5-2-6-13-24)29(37)35-19-18-34(30(38)39)21-25(35)20-23-10-3-1-4-11-23/h1-6,10-13,22,25-26,40H,7-9,14-21,32H2,(H,38,39)/t25-,26?,31?/m1/s1
InChIKeyKQBSTOBAXPQXON-ANTXIRGESA-N
MW545.68 g/mol
LogP4.18
Rot. Bonds8

About (3R)-4-[1-[2-(3-aminopropyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid

(3R)-4-[1-[2-(3-aminopropyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid (PubChem CID 68986924) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is (3R)-4-[1-[2-(3-aminopropyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[1-[2-(3-aminopropyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid
PubChem CID68986924
Molecular FormulaC31H39N5O4
Molecular Weight545.68 g/mol
Exact Mass545.30
IUPAC Name(3R)-4-[1-[2-(3-aminopropyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid
SMILESNCCCC1(O)CCCCC1n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C31H39N5O4/c32-17-9-16-31(40)15-8-7-14-26(31)36-22-33-27(28(36)24-12-5-2-6-13-24)29(37)35-19-18-34(30(38)39)21-25(35)20-23-10-3-1-4-11-23/h1-6,10-13,22,25-26,40H,7-9,14-21,32H2,(H,38,39)/t25-,26?,31?/m1/s1
InChIKeyKQBSTOBAXPQXON-ANTXIRGESA-N
XLogP4.18
TPSA124.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-4-[1-[2-(3-aminopropyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(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-[2-(ethylsulfanylmethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68989874
(3R)-3-benzyl-4-[1-[2-hydroxy-2-(3-methoxypropoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68990430
(3R)-4-[1-[(1S,2S)-2-(3-aminopropoxy)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid
CID 68989707
(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
(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-hydroxy-2-(hydroxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
CID 86631857
tert-butyl (3R)-3-benzyl-4-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
CID 90768958
(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
(3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-(pyrrolidine-1-carbonyloxy)ethyl]piperazine-1-carboxylic acid
CID 68985708

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[1-[2-(3-aminopropyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid?
The IUPAC name of (3R)-4-[1-[2-(3-aminopropyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid (CID 68986924) is (3R)-4-[1-[2-(3-aminopropyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-4-[1-[2-(3-aminopropyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid?
The canonical SMILES for (3R)-4-[1-[2-(3-aminopropyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid is NCCCC1(O)CCCCC1n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2Cc2ccccc2)c1-c1ccccc1.
What is the InChIKey of (3R)-4-[1-[2-(3-aminopropyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid?
The InChIKey is KQBSTOBAXPQXON-ANTXIRGESA-N. The full InChI is InChI=1S/C31H39N5O4/c32-17-9-16-31(40)15-8-7-14-26(31)36-22-33-27(28(36)24-12-5-2-6-13-24)29(37)35-19-18-34(30(38)39)21-25(35)20-23-10-3-1-4-11-23/h1-6,10-13,22,25-26,40H,7-9,14-21,32H2,(H,38,39)/t25-,26?,31?/m1/s1.
What are the key properties of (3R)-4-[1-[2-(3-aminopropyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid?
(3R)-4-[1-[2-(3-aminopropyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid has a molecular weight of 545.68 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[1-[2-(3-aminopropyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid is sourced from PubChem (CID 68986924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).