(2S)-2-[[2,6-dichloro-4-[[3-(furan-2-yl)prop-2-enoylamino]methyl]benzoyl]amino]-3-(pyridine-2-carbonylamino)propanoic acid

C24H20Cl2N4O6 — CID 91271315

About (2S)-2-[[2,6-dichloro-4-[[3-(furan-2-yl)prop-2-enoylamino]methyl]benzoyl]amino]-3-(pyridine-2-carbonylamino)propanoic acid

(2S)-2-[[2,6-dichloro-4-[[3-(furan-2-yl)prop-2-enoylamino]methyl]benzoyl]amino]-3-(pyridine-2-carbonylamino)propanoic acid (PubChem CID 91271315) has the molecular formula C24H20Cl2N4O6 and a molecular weight of 531.35 g/mol. Its IUPAC name is (2S)-2-[[2,6-dichloro-4-[[3-(furan-2-yl)prop-2-enoylamino]methyl]benzoyl]amino]-3-(pyridine-2-carbonylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2,6-dichloro-4-[[3-(furan-2-yl)prop-2-enoylamino]methyl]benzoyl]amino]-3-(pyridine-2-carbonylamino)propanoic acid
• PubChem CID: 91271315
• Molecular Formula: C24H20Cl2N4O6
• Molecular Weight: 531.35 g/mol
• Exact Mass: 530.08
• IUPAC Name: (2S)-2-[[2,6-dichloro-4-[[3-(furan-2-yl)prop-2-enoylamino]methyl]benzoyl]amino]-3-(pyridine-2-carbonylamino)propanoic acid
• SMILES: O=C(C=Cc1ccco1)NCc1cc(Cl)c(C(=O)N[C@@H](CNC(=O)c2ccccn2)C(=O)O)c(Cl)c1
• InChI: InChI=1S/C24H20Cl2N4O6/c25-16-10-14(12-28-20(31)7-6-15-4-3-9-36-15)11-17(26)21(16)23(33)30-19(24(34)35)13-29-22(32)18-5-1-2-8-27-18/h1-11,19H,12-13H2,(H,28,31)(H,29,32)(H,30,33)(H,34,35)/t19-/m0/s1
• InChIKey: QYVKCVIBESBJSD-IBGZPJMESA-N
• XLogP: 2.92
• TPSA: 150.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.35
LogP ≤ 5	2.92
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 (2S)-2-[[2,6-dichloro-4-[[3-(furan-2-yl)prop-2-enoylamino]methyl]benzoyl]amino]-3-(pyridine-2-carbonylamino)propanoic acid?

The IUPAC name of (2S)-2-[[2,6-dichloro-4-[[3-(furan-2-yl)prop-2-enoylamino]methyl]benzoyl]amino]-3-(pyridine-2-carbonylamino)propanoic acid (CID 91271315) is (2S)-2-[[2,6-dichloro-4-[[3-(furan-2-yl)prop-2-enoylamino]methyl]benzoyl]amino]-3-(pyridine-2-carbonylamino)propanoic acid.

What is the SMILES notation for (2S)-2-[[2,6-dichloro-4-[[3-(furan-2-yl)prop-2-enoylamino]methyl]benzoyl]amino]-3-(pyridine-2-carbonylamino)propanoic acid?

The canonical SMILES for (2S)-2-[[2,6-dichloro-4-[[3-(furan-2-yl)prop-2-enoylamino]methyl]benzoyl]amino]-3-(pyridine-2-carbonylamino)propanoic acid is O=C(C=Cc1ccco1)NCc1cc(Cl)c(C(=O)N[C@@H](CNC(=O)c2ccccn2)C(=O)O)c(Cl)c1.

What is the InChIKey of (2S)-2-[[2,6-dichloro-4-[[3-(furan-2-yl)prop-2-enoylamino]methyl]benzoyl]amino]-3-(pyridine-2-carbonylamino)propanoic acid?

The InChIKey is QYVKCVIBESBJSD-IBGZPJMESA-N. The full InChI is InChI=1S/C24H20Cl2N4O6/c25-16-10-14(12-28-20(31)7-6-15-4-3-9-36-15)11-17(26)21(16)23(33)30-19(24(34)35)13-29-22(32)18-5-1-2-8-27-18/h1-11,19H,12-13H2,(H,28,31)(H,29,32)(H,30,33)(H,34,35)/t19-/m0/s1.

What are the key properties of (2S)-2-[[2,6-dichloro-4-[[3-(furan-2-yl)prop-2-enoylamino]methyl]benzoyl]amino]-3-(pyridine-2-carbonylamino)propanoic acid?

(2S)-2-[[2,6-dichloro-4-[[3-(furan-2-yl)prop-2-enoylamino]methyl]benzoyl]amino]-3-(pyridine-2-carbonylamino)propanoic acid has a molecular weight of 531.35 g/mol, XLogP of 2.92, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2,6-dichloro-4-[[3-(furan-2-yl)prop-2-enoylamino]methyl]benzoyl]amino]-3-(pyridine-2-carbonylamino)propanoic acid is sourced from PubChem (CID 91271315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).