(2S)-2-[5-ethoxycarbonyl-4-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid

C30H29N5O5 — CID 175076116

About (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid

(2S)-2-[5-ethoxycarbonyl-4-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 175076116) has the molecular formula C30H29N5O5 and a molecular weight of 539.59 g/mol. Its IUPAC name is (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid
• PubChem CID: 175076116
• Molecular Formula: C30H29N5O5
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.22
• IUPAC Name: (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid
• SMILES: CCOC(=O)c1[nH]c([C@@H]2CCCCN2C(=O)O)nc1-c1ccc(C(=O)Nc2cc(-c3ccccc3)ccn2)cc1
• InChI: InChI=1S/C30H29N5O5/c1-2-40-29(37)26-25(33-27(34-26)23-10-6-7-17-35(23)30(38)39)20-11-13-21(14-12-20)28(36)32-24-18-22(15-16-31-24)19-8-4-3-5-9-19/h3-5,8-9,11-16,18,23H,2,6-7,10,17H2,1H3,(H,33,34)(H,38,39)(H,31,32,36)/t23-/m0/s1
• InChIKey: CKVWLINQLNEGPS-QHCPKHFHSA-N
• XLogP: 5.77
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid?

The IUPAC name of (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid (CID 175076116) is (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid?

The canonical SMILES for (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid is CCOC(=O)c1[nH]c([C@@H]2CCCCN2C(=O)O)nc1-c1ccc(C(=O)Nc2cc(-c3ccccc3)ccn2)cc1.

What is the InChIKey of (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid?

The InChIKey is CKVWLINQLNEGPS-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H29N5O5/c1-2-40-29(37)26-25(33-27(34-26)23-10-6-7-17-35(23)30(38)39)20-11-13-21(14-12-20)28(36)32-24-18-22(15-16-31-24)19-8-4-3-5-9-19/h3-5,8-9,11-16,18,23H,2,6-7,10,17H2,1H3,(H,33,34)(H,38,39)(H,31,32,36)/t23-/m0/s1.

What are the key properties of (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid?

(2S)-2-[5-ethoxycarbonyl-4-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 539.59 g/mol, XLogP of 5.77, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-ethoxycarbonyl-4-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175076116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).