sodium 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate

C27H27ClFN4NaO4 — CID 70011858

About sodium 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate

sodium 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate (PubChem CID 70011858) has the molecular formula C27H27ClFN4NaO4 and a molecular weight of 548.98 g/mol. Its IUPAC name is sodium 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: sodium 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate
• PubChem CID: 70011858
• Molecular Formula: C27H27ClFN4NaO4
• Molecular Weight: 548.98 g/mol
• Exact Mass: 548.16
• IUPAC Name: sodium 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate
• SMILES: O=C([O-])CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccc(F)c(Cl)c2)cc1.[Na+]
• InChI: InChI=1S/C27H28ClFN4O4.Na/c28-21-15-20(11-12-22(21)29)18-7-9-19(10-8-18)23(16-27(36)37)33-26(35)17-32-25(34)6-2-4-14-31-24-5-1-3-13-30-24;/h1,3,5,7-13,15,23H,2,4,6,14,16-17H2,(H,30,31)(H,32,34)(H,33,35)(H,36,37);/q;+1/p-1
• InChIKey: DWAJEDKDLXYBRK-UHFFFAOYSA-M
• XLogP: 0.24
• TPSA: 123.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.98
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate?

The IUPAC name of sodium 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate (CID 70011858) is sodium 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate.

What is the SMILES notation for sodium 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate?

The canonical SMILES for sodium 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate is O=C([O-])CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccc(F)c(Cl)c2)cc1.[Na+].

What is the InChIKey of sodium 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate?

The InChIKey is DWAJEDKDLXYBRK-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H28ClFN4O4.Na/c28-21-15-20(11-12-22(21)29)18-7-9-19(10-8-18)23(16-27(36)37)33-26(35)17-32-25(34)6-2-4-14-31-24-5-1-3-13-30-24;/h1,3,5,7-13,15,23H,2,4,6,14,16-17H2,(H,30,31)(H,32,34)(H,33,35)(H,36,37);/q;+1/p-1.

What are the key properties of sodium 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate?

sodium 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate has a molecular weight of 548.98 g/mol, XLogP of 0.24, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate is sourced from PubChem (CID 70011858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).