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

C31H38N6O4 — CID 68989912

IUPAC(3R)-3-benzyl-4-[1-[(1S,2R)-2-(ethylcarbamoylamino)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
SMILESCCNC(=O)N[C@@H]1CCCC[C@@H]1n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C31H38N6O4/c1-2-32-30(39)34-25-15-9-10-16-26(25)37-21-33-27(28(37)23-13-7-4-8-14-23)29(38)36-18-17-35(31(40)41)20-24(36)19-22-11-5-3-6-12-22/h3-8,11-14,21,24-26H,2,9-10,15-20H2,1H3,(H,40,41)(H2,32,34,39)/t24-,25-,26+/m1/s1
InChIKeyYIVNGQRPWKYQAI-CYXNTTPDSA-N
MW558.68 g/mol
LogP4.40
Rot. Bonds7

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

(3R)-3-benzyl-4-[1-[(1S,2R)-2-(ethylcarbamoylamino)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid (PubChem CID 68989912) has the molecular formula C31H38N6O4 and a molecular weight of 558.68 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[1-[(1S,2R)-2-(ethylcarbamoylamino)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-4-[1-[(1S,2R)-2-(ethylcarbamoylamino)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
PubChem CID68989912
Molecular FormulaC31H38N6O4
Molecular Weight558.68 g/mol
Exact Mass558.30
IUPAC Name(3R)-3-benzyl-4-[1-[(1S,2R)-2-(ethylcarbamoylamino)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
SMILESCCNC(=O)N[C@@H]1CCCC[C@@H]1n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C31H38N6O4/c1-2-32-30(39)34-25-15-9-10-16-26(25)37-21-33-27(28(37)23-13-7-4-8-14-23)29(38)36-18-17-35(31(40)41)20-24(36)19-22-11-5-3-6-12-22/h3-8,11-14,21,24-26H,2,9-10,15-20H2,1H3,(H,40,41)(H2,32,34,39)/t24-,25-,26+/m1/s1
InChIKeyYIVNGQRPWKYQAI-CYXNTTPDSA-N
XLogP4.40
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[1-[(1S,2R)-2-(ethylcarbamoylamino)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-benzyl-4-[1-[(1S,2R)-2-(ethylcarbamoylamino)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid (CID 68989912) is (3R)-3-benzyl-4-[1-[(1S,2R)-2-(ethylcarbamoylamino)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-benzyl-4-[1-[(1S,2R)-2-(ethylcarbamoylamino)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-benzyl-4-[1-[(1S,2R)-2-(ethylcarbamoylamino)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid is CCNC(=O)N[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-[1-[(1S,2R)-2-(ethylcarbamoylamino)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?
The InChIKey is YIVNGQRPWKYQAI-CYXNTTPDSA-N. The full InChI is InChI=1S/C31H38N6O4/c1-2-32-30(39)34-25-15-9-10-16-26(25)37-21-33-27(28(37)23-13-7-4-8-14-23)29(38)36-18-17-35(31(40)41)20-24(36)19-22-11-5-3-6-12-22/h3-8,11-14,21,24-26H,2,9-10,15-20H2,1H3,(H,40,41)(H2,32,34,39)/t24-,25-,26+/m1/s1.
What are the key properties of (3R)-3-benzyl-4-[1-[(1S,2R)-2-(ethylcarbamoylamino)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?
(3R)-3-benzyl-4-[1-[(1S,2R)-2-(ethylcarbamoylamino)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 558.68 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-[1-[(1S,2R)-2-(ethylcarbamoylamino)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68989912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).