2-[1-amino-5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]azepane-1-carboxylic acid

C27H32N6O5 — CID 175080899

About 2-[1-amino-5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]azepane-1-carboxylic acid

2-[1-amino-5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]azepane-1-carboxylic acid (PubChem CID 175080899) has the molecular formula C27H32N6O5 and a molecular weight of 520.59 g/mol. Its IUPAC name is 2-[1-amino-5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]azepane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-amino-5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]azepane-1-carboxylic acid
• PubChem CID: 175080899
• Molecular Formula: C27H32N6O5
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.24
• IUPAC Name: 2-[1-amino-5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]azepane-1-carboxylic acid
• SMILES: CCOC(=O)c1c(-c2ccc(C(=O)Nc3cc(CC)ccn3)cc2)nc(C2CCCCCN2C(=O)O)n1N
• InChI: InChI=1S/C27H32N6O5/c1-3-17-13-14-29-21(16-17)30-25(34)19-11-9-18(10-12-19)22-23(26(35)38-4-2)33(28)24(31-22)20-8-6-5-7-15-32(20)27(36)37/h9-14,16,20H,3-8,15,28H2,1-2H3,(H,36,37)(H,29,30,34)
• InChIKey: FZNLPNAZCWKJKS-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 152.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[1-amino-5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]azepane-1-carboxylic acid (CID 175080899) is 2-[1-amino-5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]azepane-1-carboxylic acid.

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

The canonical SMILES for 2-[1-amino-5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]azepane-1-carboxylic acid is CCOC(=O)c1c(-c2ccc(C(=O)Nc3cc(CC)ccn3)cc2)nc(C2CCCCCN2C(=O)O)n1N.

What is the InChIKey of 2-[1-amino-5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]azepane-1-carboxylic acid?

The InChIKey is FZNLPNAZCWKJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O5/c1-3-17-13-14-29-21(16-17)30-25(34)19-11-9-18(10-12-19)22-23(26(35)38-4-2)33(28)24(31-22)20-8-6-5-7-15-32(20)27(36)37/h9-14,16,20H,3-8,15,28H2,1-2H3,(H,36,37)(H,29,30,34).

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

2-[1-amino-5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]azepane-1-carboxylic acid has a molecular weight of 520.59 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-amino-5-ethoxycarbonyl-4-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazol-2-yl]azepane-1-carboxylic acid is sourced from PubChem (CID 175080899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).