3-(cyclopentanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid

C24H25Cl2N3O6 — CID 20610041

About 3-(cyclopentanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid

3-(cyclopentanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 20610041) has the molecular formula C24H25Cl2N3O6 and a molecular weight of 522.39 g/mol. Its IUPAC name is 3-(cyclopentanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(cyclopentanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 20610041
• Molecular Formula: C24H25Cl2N3O6
• Molecular Weight: 522.39 g/mol
• Exact Mass: 521.11
• IUPAC Name: 3-(cyclopentanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid
• SMILES: O=C(/C=C/c1ccco1)NCc1cc(Cl)c(C(=O)NC(CNC(=O)C2CCCC2)C(=O)O)c(Cl)c1
• InChI: InChI=1S/C24H25Cl2N3O6/c25-17-10-14(12-27-20(30)8-7-16-6-3-9-35-16)11-18(26)21(17)23(32)29-19(24(33)34)13-28-22(31)15-4-1-2-5-15/h3,6-11,15,19H,1-2,4-5,12-13H2,(H,27,30)(H,28,31)(H,29,32)(H,33,34)/b8-7+
• InChIKey: RNDNGFVJDOGYIE-BQYQJAHWSA-N
• XLogP: 3.41
• TPSA: 137.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.39
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
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 3-(cyclopentanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-(cyclopentanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid (CID 20610041) is 3-(cyclopentanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-(cyclopentanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-(cyclopentanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid is O=C(/C=C/c1ccco1)NCc1cc(Cl)c(C(=O)NC(CNC(=O)C2CCCC2)C(=O)O)c(Cl)c1.

What is the InChIKey of 3-(cyclopentanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid?

The InChIKey is RNDNGFVJDOGYIE-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H25Cl2N3O6/c25-17-10-14(12-27-20(30)8-7-16-6-3-9-35-16)11-18(26)21(17)23(32)29-19(24(33)34)13-28-22(31)15-4-1-2-5-15/h3,6-11,15,19H,1-2,4-5,12-13H2,(H,27,30)(H,28,31)(H,29,32)(H,33,34)/b8-7+.

What are the key properties of 3-(cyclopentanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid?

3-(cyclopentanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 522.39 g/mol, XLogP of 3.41, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopentanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20610041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).