(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(1H-imidazol-2-yl)phenyl]-3-phenylpropanamide

C28H23ClN8O2 — CID 127029802

About (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(1H-imidazol-2-yl)phenyl]-3-phenylpropanamide

(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(1H-imidazol-2-yl)phenyl]-3-phenylpropanamide (PubChem CID 127029802) has the molecular formula C28H23ClN8O2 and a molecular weight of 539.00 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(1H-imidazol-2-yl)phenyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(1H-imidazol-2-yl)phenyl]-3-phenylpropanamide
• PubChem CID: 127029802
• Molecular Formula: C28H23ClN8O2
• Molecular Weight: 539.00 g/mol
• Exact Mass: 538.16
• IUPAC Name: (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(1H-imidazol-2-yl)phenyl]-3-phenylpropanamide
• SMILES: O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2ncc[nH]2)cc1
• InChI: InChI=1S/C28H23ClN8O2/c29-22-9-12-25(37-18-32-35-36-37)21(17-22)8-13-26(38)34-24(16-19-4-2-1-3-5-19)28(39)33-23-10-6-20(7-11-23)27-30-14-15-31-27/h1-15,17-18,24H,16H2,(H,30,31)(H,33,39)(H,34,38)/b13-8+/t24-/m0/s1
• InChIKey: XLXJXSYABWWLCS-IEKAHNGHSA-N
• XLogP: 4.09
• TPSA: 130.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.00
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(1H-imidazol-2-yl)phenyl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(1H-imidazol-2-yl)phenyl]-3-phenylpropanamide (CID 127029802) is (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(1H-imidazol-2-yl)phenyl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(1H-imidazol-2-yl)phenyl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(1H-imidazol-2-yl)phenyl]-3-phenylpropanamide is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2ncc[nH]2)cc1.

What is the InChIKey of (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(1H-imidazol-2-yl)phenyl]-3-phenylpropanamide?

The InChIKey is XLXJXSYABWWLCS-IEKAHNGHSA-N. The full InChI is InChI=1S/C28H23ClN8O2/c29-22-9-12-25(37-18-32-35-36-37)21(17-22)8-13-26(38)34-24(16-19-4-2-1-3-5-19)28(39)33-23-10-6-20(7-11-23)27-30-14-15-31-27/h1-15,17-18,24H,16H2,(H,30,31)(H,33,39)(H,34,38)/b13-8+/t24-/m0/s1.

What are the key properties of (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(1H-imidazol-2-yl)phenyl]-3-phenylpropanamide?

(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(1H-imidazol-2-yl)phenyl]-3-phenylpropanamide has a molecular weight of 539.00 g/mol, XLogP of 4.09, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(1H-imidazol-2-yl)phenyl]-3-phenylpropanamide is sourced from PubChem (CID 127029802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).