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

C28H30N4O4 — CID 68989002

IUPAC(3R)-3-benzyl-4-[1-[(1S)-2-oxocyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
SMILESO=C1CCCC[C@@H]1n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C28H30N4O4/c33-24-14-8-7-13-23(24)32-19-29-25(26(32)21-11-5-2-6-12-21)27(34)31-16-15-30(28(35)36)18-22(31)17-20-9-3-1-4-10-20/h1-6,9-12,19,22-23H,7-8,13-18H2,(H,35,36)/t22-,23+/m1/s1
InChIKeySDONRVYEQDGVCB-PKTZIBPZSA-N
MW486.57 g/mol
LogP4.28
Rot. Bonds5

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

(3R)-3-benzyl-4-[1-[(1S)-2-oxocyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid (PubChem CID 68989002) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[1-[(1S)-2-oxocyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-4-[1-[(1S)-2-oxocyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
PubChem CID68989002
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Name(3R)-3-benzyl-4-[1-[(1S)-2-oxocyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
SMILESO=C1CCCC[C@@H]1n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C28H30N4O4/c33-24-14-8-7-13-23(24)32-19-29-25(26(32)21-11-5-2-6-12-21)27(34)31-16-15-30(28(35)36)18-22(31)17-20-9-3-1-4-10-20/h1-6,9-12,19,22-23H,7-8,13-18H2,(H,35,36)/t22-,23+/m1/s1
InChIKeySDONRVYEQDGVCB-PKTZIBPZSA-N
XLogP4.28
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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-[1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68664956
2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexan-1-one
CID 69174482
(2R)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexan-1-one
CID 68990940
(3R)-3-benzyl-4-[1-[1-[(4-methylsulfonylphenyl)methyl]-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68664162
tert-butyl (3R)-3-benzyl-4-[1-[1-(2-oxocycloheptyl)-5-phenylimidazol-4-yl]ethenyl]piperazine-1-carboxylate
CID 70313642
(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-[(1S,2S)-2-(3-aminopropoxy)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid
CID 68989707
(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-hydroxy-2-(3-hydroxypropoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68986958

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[1-[(1S)-2-oxocyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-benzyl-4-[1-[(1S)-2-oxocyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid (CID 68989002) is (3R)-3-benzyl-4-[1-[(1S)-2-oxocyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-benzyl-4-[1-[(1S)-2-oxocyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-benzyl-4-[1-[(1S)-2-oxocyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid is O=C1CCCC[C@@H]1n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2Cc2ccccc2)c1-c1ccccc1.
What is the InChIKey of (3R)-3-benzyl-4-[1-[(1S)-2-oxocyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?
The InChIKey is SDONRVYEQDGVCB-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H30N4O4/c33-24-14-8-7-13-23(24)32-19-29-25(26(32)21-11-5-2-6-12-21)27(34)31-16-15-30(28(35)36)18-22(31)17-20-9-3-1-4-10-20/h1-6,9-12,19,22-23H,7-8,13-18H2,(H,35,36)/t22-,23+/m1/s1.
What are the key properties of (3R)-3-benzyl-4-[1-[(1S)-2-oxocyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?
(3R)-3-benzyl-4-[1-[(1S)-2-oxocyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 486.57 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-[1-[(1S)-2-oxocyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68989002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).