sodium;3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;hydride

C27H29ClFN4NaO4 — CID 173242935

About sodium;3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;hydride

sodium;3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;hydride (PubChem CID 173242935) has the molecular formula C27H29ClFN4NaO4 and a molecular weight of 550.99 g/mol. Its IUPAC name is sodium;3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;hydride.

Molecular Properties

• Compound Name: sodium;3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;hydride
• PubChem CID: 173242935
• Molecular Formula: C27H29ClFN4NaO4
• Molecular Weight: 550.99 g/mol
• Exact Mass: 550.18
• IUPAC Name: sodium;3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;hydride
• SMILES: O=C(O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccc(F)c(Cl)c2)cc1.[H-].[Na+]
• InChI: InChI=1S/C27H28ClFN4O4.Na.H/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;-1
• InChIKey: VYSKPNUXWWXQHR-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 120.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.99
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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]propanoic acid;hydride?

The IUPAC name of sodium;3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;hydride (CID 173242935) is sodium;3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;hydride.

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

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

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

The InChIKey is VYSKPNUXWWXQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN4O4.Na.H/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;-1.

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

sodium;3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;hydride has a molecular weight of 550.99 g/mol, XLogP of 1.69, 13 rotatable bonds, 4 hydrogen bond donors, and 5 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]propanoic acid;hydride is sourced from PubChem (CID 173242935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).