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

C32H37N5O4 — CID 68664956

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

(3R)-3-benzyl-4-[1-[1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid (PubChem CID 68664956) has the molecular formula C32H37N5O4 and a molecular weight of 555.68 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[1-[1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-benzyl-4-[1-[1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
• PubChem CID: 68664956
• Molecular Formula: C32H37N5O4
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.28
• IUPAC Name: (3R)-3-benzyl-4-[1-[1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
• SMILES: O=C(O)N1CCN(C(=O)c2ncn(C3CCCCN(CC4CC4)C3=O)c2-c2ccccc2)[C@H](Cc2ccccc2)C1
• InChI: InChI=1S/C32H37N5O4/c38-30-27(13-7-8-16-34(30)20-24-14-15-24)37-22-33-28(29(37)25-11-5-2-6-12-25)31(39)36-18-17-35(32(40)41)21-26(36)19-23-9-3-1-4-10-23/h1-6,9-12,22,24,26-27H,7-8,13-21H2,(H,40,41)/t26-,27?/m1/s1
• InChIKey: COYCUVGAEJYWHC-AVJYQCBHSA-N
• XLogP: 4.56
• TPSA: 98.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[1-[1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?

The IUPAC name of (3R)-3-benzyl-4-[1-[1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid (CID 68664956) is (3R)-3-benzyl-4-[1-[1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid.

What is the SMILES notation for (3R)-3-benzyl-4-[1-[1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?

The canonical SMILES for (3R)-3-benzyl-4-[1-[1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(C(=O)c2ncn(C3CCCCN(CC4CC4)C3=O)c2-c2ccccc2)[C@H](Cc2ccccc2)C1.

What is the InChIKey of (3R)-3-benzyl-4-[1-[1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?

The InChIKey is COYCUVGAEJYWHC-AVJYQCBHSA-N. The full InChI is InChI=1S/C32H37N5O4/c38-30-27(13-7-8-16-34(30)20-24-14-15-24)37-22-33-28(29(37)25-11-5-2-6-12-25)31(39)36-18-17-35(32(40)41)21-26(36)19-23-9-3-1-4-10-23/h1-6,9-12,22,24,26-27H,7-8,13-21H2,(H,40,41)/t26-,27?/m1/s1.

What are the key properties of (3R)-3-benzyl-4-[1-[1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid?

(3R)-3-benzyl-4-[1-[1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 555.68 g/mol, XLogP of 4.56, 7 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-[1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68664956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).