3-[(1-acetylpyrrolidine-2-carbonyl)amino]-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid

C25H26Cl2N4O7 — CID 20610034

About 3-[(1-acetylpyrrolidine-2-carbonyl)amino]-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid

3-[(1-acetylpyrrolidine-2-carbonyl)amino]-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 20610034) has the molecular formula C25H26Cl2N4O7 and a molecular weight of 565.41 g/mol. Its IUPAC name is 3-[(1-acetylpyrrolidine-2-carbonyl)amino]-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1-acetylpyrrolidine-2-carbonyl)amino]-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 20610034
• Molecular Formula: C25H26Cl2N4O7
• Molecular Weight: 565.41 g/mol
• Exact Mass: 564.12
• IUPAC Name: 3-[(1-acetylpyrrolidine-2-carbonyl)amino]-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid
• SMILES: CC(=O)N1CCCC1C(=O)NCC(NC(=O)c1c(Cl)cc(CNC(=O)/C=C/c2ccco2)cc1Cl)C(=O)O
• InChI: InChI=1S/C25H26Cl2N4O7/c1-14(32)31-8-2-5-20(31)23(34)29-13-19(25(36)37)30-24(35)22-17(26)10-15(11-18(22)27)12-28-21(33)7-6-16-4-3-9-38-16/h3-4,6-7,9-11,19-20H,2,5,8,12-13H2,1H3,(H,28,33)(H,29,34)(H,30,35)(H,36,37)/b7-6+
• InChIKey: MVFXYBUWRHNMGA-VOTSOKGWSA-N
• XLogP: 2.23
• TPSA: 158.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.41
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetylpyrrolidine-2-carbonyl)amino]-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[(1-acetylpyrrolidine-2-carbonyl)amino]-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid (CID 20610034) is 3-[(1-acetylpyrrolidine-2-carbonyl)amino]-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-[(1-acetylpyrrolidine-2-carbonyl)amino]-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[(1-acetylpyrrolidine-2-carbonyl)amino]-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid is CC(=O)N1CCCC1C(=O)NCC(NC(=O)c1c(Cl)cc(CNC(=O)/C=C/c2ccco2)cc1Cl)C(=O)O.

What is the InChIKey of 3-[(1-acetylpyrrolidine-2-carbonyl)amino]-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid?

The InChIKey is MVFXYBUWRHNMGA-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H26Cl2N4O7/c1-14(32)31-8-2-5-20(31)23(34)29-13-19(25(36)37)30-24(35)22-17(26)10-15(11-18(22)27)12-28-21(33)7-6-16-4-3-9-38-16/h3-4,6-7,9-11,19-20H,2,5,8,12-13H2,1H3,(H,28,33)(H,29,34)(H,30,35)(H,36,37)/b7-6+.

What are the key properties of 3-[(1-acetylpyrrolidine-2-carbonyl)amino]-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid?

3-[(1-acetylpyrrolidine-2-carbonyl)amino]-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 565.41 g/mol, XLogP of 2.23, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-acetylpyrrolidine-2-carbonyl)amino]-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20610034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).