6-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylic acid

C25H20ClN7O4 — CID 59402124

About 6-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylic acid

6-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylic acid (PubChem CID 59402124) has the molecular formula C25H20ClN7O4 and a molecular weight of 517.93 g/mol. Its IUPAC name is 6-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylic acid
• PubChem CID: 59402124
• Molecular Formula: C25H20ClN7O4
• Molecular Weight: 517.93 g/mol
• Exact Mass: 517.13
• IUPAC Name: 6-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylic acid
• SMILES: O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cn1
• InChI: InChI=1S/C25H20ClN7O4/c26-19-8-9-21(33-15-28-31-32-33)17(13-19)7-11-23(34)29-20(12-16-4-2-1-3-5-16)24(35)30-22-10-6-18(14-27-22)25(36)37/h1-11,13-15,20H,12H2,(H,29,34)(H,36,37)(H,27,30,35)/b11-7+/t20-/m0/s1
• InChIKey: BLAXMDWKHDUCPY-OEMHODTASA-N
• XLogP: 2.79
• TPSA: 151.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.93
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylic acid?

The IUPAC name of 6-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylic acid (CID 59402124) is 6-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylic acid is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cn1.

What is the InChIKey of 6-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylic acid?

The InChIKey is BLAXMDWKHDUCPY-OEMHODTASA-N. The full InChI is InChI=1S/C25H20ClN7O4/c26-19-8-9-21(33-15-28-31-32-33)17(13-19)7-11-23(34)29-20(12-16-4-2-1-3-5-16)24(35)30-22-10-6-18(14-27-22)25(36)37/h1-11,13-15,20H,12H2,(H,29,34)(H,36,37)(H,27,30,35)/b11-7+/t20-/m0/s1.

What are the key properties of 6-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylic acid?

6-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylic acid has a molecular weight of 517.93 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 59402124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).