(E)-3-[4-[[(2R)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid

C32H32N4O4 — CID 54759958

About (E)-3-[4-[[(2R)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[(2R)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 54759958) has the molecular formula C32H32N4O4 and a molecular weight of 536.63 g/mol. Its IUPAC name is (E)-3-[4-[[(2R)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[(2R)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 54759958
• Molecular Formula: C32H32N4O4
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.24
• IUPAC Name: (E)-3-[4-[[(2R)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid
• SMILES: C[C@@H](NC(=O)c1ccc2c(C3CCCCC3)n(-c3ccccc3)nc2c1)C(=O)Nc1ccc(/C=C/C(=O)O)cc1
• InChI: InChI=1S/C32H32N4O4/c1-21(31(39)34-25-16-12-22(13-17-25)14-19-29(37)38)33-32(40)24-15-18-27-28(20-24)35-36(26-10-6-3-7-11-26)30(27)23-8-4-2-5-9-23/h3,6-7,10-21,23H,2,4-5,8-9H2,1H3,(H,33,40)(H,34,39)(H,37,38)/b19-14+/t21-/m1/s1
• InChIKey: RPYYMTJVCKYLRS-CKNGIZQFSA-N
• XLogP: 5.93
• TPSA: 113.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[(2R)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[(2R)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid (CID 54759958) is (E)-3-[4-[[(2R)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[(2R)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[(2R)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid is C[C@@H](NC(=O)c1ccc2c(C3CCCCC3)n(-c3ccccc3)nc2c1)C(=O)Nc1ccc(/C=C/C(=O)O)cc1.

What is the InChIKey of (E)-3-[4-[[(2R)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid?

The InChIKey is RPYYMTJVCKYLRS-CKNGIZQFSA-N. The full InChI is InChI=1S/C32H32N4O4/c1-21(31(39)34-25-16-12-22(13-17-25)14-19-29(37)38)33-32(40)24-15-18-27-28(20-24)35-36(26-10-6-3-7-11-26)30(27)23-8-4-2-5-9-23/h3,6-7,10-21,23H,2,4-5,8-9H2,1H3,(H,33,40)(H,34,39)(H,37,38)/b19-14+/t21-/m1/s1.

What are the key properties of (E)-3-[4-[[(2R)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid?

(E)-3-[4-[[(2R)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 536.63 g/mol, XLogP of 5.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[(2R)-2-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54759958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).