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

C26H22ClN7O4 — CID 174598621

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

[4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamic acid (PubChem CID 174598621) has the molecular formula C26H22ClN7O4 and a molecular weight of 531.96 g/mol. Its IUPAC name is [4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamic acid
• PubChem CID: 174598621
• Molecular Formula: C26H22ClN7O4
• Molecular Weight: 531.96 g/mol
• Exact Mass: 531.14
• IUPAC Name: [4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamic acid
• SMILES: O=C(O)Nc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
• InChI: InChI=1S/C26H22ClN7O4/c27-19-7-12-23(34-16-28-32-33-34)18(15-19)6-13-24(35)31-22(14-17-4-2-1-3-5-17)25(36)29-20-8-10-21(11-9-20)30-26(37)38/h1-13,15-16,22,30H,14H2,(H,29,36)(H,31,35)(H,37,38)/b13-6+
• InChIKey: HDIBZJWUIZONGV-AWNIVKPZSA-N
• XLogP: 3.79
• TPSA: 151.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.96
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
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-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamic acid?

The IUPAC name of [4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamic acid (CID 174598621) is [4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamic acid.

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

The canonical SMILES for [4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamic acid is O=C(O)Nc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.

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

The InChIKey is HDIBZJWUIZONGV-AWNIVKPZSA-N. The full InChI is InChI=1S/C26H22ClN7O4/c27-19-7-12-23(34-16-28-32-33-34)18(15-19)6-13-24(35)31-22(14-17-4-2-1-3-5-17)25(36)29-20-8-10-21(11-9-20)30-26(37)38/h1-13,15-16,22,30H,14H2,(H,29,36)(H,31,35)(H,37,38)/b13-6+.

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

[4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamic acid has a molecular weight of 531.96 g/mol, XLogP of 3.79, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamic acid is sourced from PubChem (CID 174598621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).