(3R)-3-(2,2-dimethyl-1-phenylpropyl)-4-[1-(4-hydroxyoxan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid

C31H38N4O5 — CID 68665600

IUPAC(3R)-3-(2,2-dimethyl-1-phenylpropyl)-4-[1-(4-hydroxyoxan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C(c1ccccc1)[C@@H]1CN(C(=O)O)CCN1C(=O)c1ncn(C2COCCC2O)c1-c1ccccc1
InChIInChI=1S/C31H38N4O5/c1-31(2,3)26(21-10-6-4-7-11-21)23-18-33(30(38)39)15-16-34(23)29(37)27-28(22-12-8-5-9-13-22)35(20-32-27)24-19-40-17-14-25(24)36/h4-13,20,23-26,36H,14-19H2,1-3H3,(H,38,39)/t23-,24?,25?,26?/m0/s1
InChIKeyUSMAWADCLLFPQC-FFRMLBFNSA-N
MW546.67 g/mol
LogP4.51
Rot. Bonds5

About (3R)-3-(2,2-dimethyl-1-phenylpropyl)-4-[1-(4-hydroxyoxan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid

(3R)-3-(2,2-dimethyl-1-phenylpropyl)-4-[1-(4-hydroxyoxan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid (PubChem CID 68665600) has the molecular formula C31H38N4O5 and a molecular weight of 546.67 g/mol. Its IUPAC name is (3R)-3-(2,2-dimethyl-1-phenylpropyl)-4-[1-(4-hydroxyoxan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(2,2-dimethyl-1-phenylpropyl)-4-[1-(4-hydroxyoxan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
PubChem CID68665600
Molecular FormulaC31H38N4O5
Molecular Weight546.67 g/mol
Exact Mass546.28
IUPAC Name(3R)-3-(2,2-dimethyl-1-phenylpropyl)-4-[1-(4-hydroxyoxan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C(c1ccccc1)[C@@H]1CN(C(=O)O)CCN1C(=O)c1ncn(C2COCCC2O)c1-c1ccccc1
InChIInChI=1S/C31H38N4O5/c1-31(2,3)26(21-10-6-4-7-11-21)23-18-33(30(38)39)15-16-34(23)29(37)27-28(22-12-8-5-9-13-22)35(20-32-27)24-19-40-17-14-25(24)36/h4-13,20,23-26,36H,14-19H2,1-3H3,(H,38,39)/t23-,24?,25?,26?/m0/s1
InChIKeyUSMAWADCLLFPQC-FFRMLBFNSA-N
XLogP4.51
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,2-dimethyl-1-phenylpropyl)-4-[1-(4-hydroxyoxan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-(2,2-dimethyl-1-phenylpropyl)-4-[1-(4-hydroxyoxan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid (CID 68665600) is (3R)-3-(2,2-dimethyl-1-phenylpropyl)-4-[1-(4-hydroxyoxan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-(2,2-dimethyl-1-phenylpropyl)-4-[1-(4-hydroxyoxan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-(2,2-dimethyl-1-phenylpropyl)-4-[1-(4-hydroxyoxan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid is CC(C)(C)C(c1ccccc1)[C@@H]1CN(C(=O)O)CCN1C(=O)c1ncn(C2COCCC2O)c1-c1ccccc1.
What is the InChIKey of (3R)-3-(2,2-dimethyl-1-phenylpropyl)-4-[1-(4-hydroxyoxan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?
The InChIKey is USMAWADCLLFPQC-FFRMLBFNSA-N. The full InChI is InChI=1S/C31H38N4O5/c1-31(2,3)26(21-10-6-4-7-11-21)23-18-33(30(38)39)15-16-34(23)29(37)27-28(22-12-8-5-9-13-22)35(20-32-27)24-19-40-17-14-25(24)36/h4-13,20,23-26,36H,14-19H2,1-3H3,(H,38,39)/t23-,24?,25?,26?/m0/s1.
What are the key properties of (3R)-3-(2,2-dimethyl-1-phenylpropyl)-4-[1-(4-hydroxyoxan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?
(3R)-3-(2,2-dimethyl-1-phenylpropyl)-4-[1-(4-hydroxyoxan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 546.67 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,2-dimethyl-1-phenylpropyl)-4-[1-(4-hydroxyoxan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68665600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).