(3R)-3-benzyl-4-[1-(2-oxo-1-phenylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid

C34H35N5O4 — CID 68665550

IUPAC(3R)-3-benzyl-4-[1-(2-oxo-1-phenylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)c2ncn(C3CCCCN(c4ccccc4)C3=O)c2-c2ccccc2)[C@H](Cc2ccccc2)C1
InChIInChI=1S/C34H35N5O4/c40-32-29(18-10-11-19-37(32)27-16-8-3-9-17-27)39-24-35-30(31(39)26-14-6-2-7-15-26)33(41)38-21-20-36(34(42)43)23-28(38)22-25-12-4-1-5-13-25/h1-9,12-17,24,28-29H,10-11,18-23H2,(H,42,43)/t28-,29?/m1/s1
InChIKeyUWPAWDOEMOHMHL-FICMROCWSA-N
MW577.69 g/mol
LogP5.36
Rot. Bonds6

About (3R)-3-benzyl-4-[1-(2-oxo-1-phenylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid

(3R)-3-benzyl-4-[1-(2-oxo-1-phenylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid (PubChem CID 68665550) has the molecular formula C34H35N5O4 and a molecular weight of 577.69 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[1-(2-oxo-1-phenylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-4-[1-(2-oxo-1-phenylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
PubChem CID68665550
Molecular FormulaC34H35N5O4
Molecular Weight577.69 g/mol
Exact Mass577.27
IUPAC Name(3R)-3-benzyl-4-[1-(2-oxo-1-phenylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)c2ncn(C3CCCCN(c4ccccc4)C3=O)c2-c2ccccc2)[C@H](Cc2ccccc2)C1
InChIInChI=1S/C34H35N5O4/c40-32-29(18-10-11-19-37(32)27-16-8-3-9-17-27)39-24-35-30(31(39)26-14-6-2-7-15-26)33(41)38-21-20-36(34(42)43)23-28(38)22-25-12-4-1-5-13-25/h1-9,12-17,24,28-29H,10-11,18-23H2,(H,42,43)/t28-,29?/m1/s1
InChIKeyUWPAWDOEMOHMHL-FICMROCWSA-N
XLogP5.36
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[1-(2-oxo-1-phenylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-benzyl-4-[1-(2-oxo-1-phenylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid (CID 68665550) is (3R)-3-benzyl-4-[1-(2-oxo-1-phenylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-benzyl-4-[1-(2-oxo-1-phenylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-benzyl-4-[1-(2-oxo-1-phenylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(C(=O)c2ncn(C3CCCCN(c4ccccc4)C3=O)c2-c2ccccc2)[C@H](Cc2ccccc2)C1.
What is the InChIKey of (3R)-3-benzyl-4-[1-(2-oxo-1-phenylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?
The InChIKey is UWPAWDOEMOHMHL-FICMROCWSA-N. The full InChI is InChI=1S/C34H35N5O4/c40-32-29(18-10-11-19-37(32)27-16-8-3-9-17-27)39-24-35-30(31(39)26-14-6-2-7-15-26)33(41)38-21-20-36(34(42)43)23-28(38)22-25-12-4-1-5-13-25/h1-9,12-17,24,28-29H,10-11,18-23H2,(H,42,43)/t28-,29?/m1/s1.
What are the key properties of (3R)-3-benzyl-4-[1-(2-oxo-1-phenylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?
(3R)-3-benzyl-4-[1-(2-oxo-1-phenylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 577.69 g/mol, XLogP of 5.36, 6 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-(2-oxo-1-phenylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68665550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).