4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzamide

C26H22ClN7O3 — CID 25166807

About 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzamide

4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzamide (PubChem CID 25166807) has the molecular formula C26H22ClN7O3 and a molecular weight of 515.96 g/mol. Its IUPAC name is 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzamide.

Molecular Properties

• Compound Name: 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzamide
• PubChem CID: 25166807
• Molecular Formula: C26H22ClN7O3
• Molecular Weight: 515.96 g/mol
• Exact Mass: 515.15
• IUPAC Name: 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzamide
• SMILES: NC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
• InChI: InChI=1S/C26H22ClN7O3/c27-20-9-12-23(34-16-29-32-33-34)19(15-20)8-13-24(35)31-22(14-17-4-2-1-3-5-17)26(37)30-21-10-6-18(7-11-21)25(28)36/h1-13,15-16,22H,14H2,(H2,28,36)(H,30,37)(H,31,35)/b13-8+/t22-/m0/s1
• InChIKey: ALMCJLSDCHRPPQ-SYZXBLONSA-N
• XLogP: 2.79
• TPSA: 144.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.96
LogP ≤ 5	2.79
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 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzamide?

The IUPAC name of 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzamide (CID 25166807) is 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzamide.

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

The canonical SMILES for 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzamide is NC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.

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

The InChIKey is ALMCJLSDCHRPPQ-SYZXBLONSA-N. The full InChI is InChI=1S/C26H22ClN7O3/c27-20-9-12-23(34-16-29-32-33-34)19(15-20)8-13-24(35)31-22(14-17-4-2-1-3-5-17)26(37)30-21-10-6-18(7-11-21)25(28)36/h1-13,15-16,22H,14H2,(H2,28,36)(H,30,37)(H,31,35)/b13-8+/t22-/m0/s1.

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

4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzamide has a molecular weight of 515.96 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzamide is sourced from PubChem (CID 25166807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).