sodium 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate

C27H28FN4NaO4 — CID 70012355

About sodium 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate

sodium 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate (PubChem CID 70012355) has the molecular formula C27H28FN4NaO4 and a molecular weight of 514.53 g/mol. Its IUPAC name is sodium 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: sodium 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
• PubChem CID: 70012355
• Molecular Formula: C27H28FN4NaO4
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.20
• IUPAC Name: sodium 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
• SMILES: Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)[O-])c2ccc(-c3ccc(F)cc3)cc2)c1.[Na+]
• InChI: InChI=1S/C27H29FN4O4.Na/c1-18-12-14-30-24(15-18)29-13-2-3-25(33)31-17-26(34)32-23(16-27(35)36)21-6-4-19(5-7-21)20-8-10-22(28)11-9-20;/h4-12,14-15,23H,2-3,13,16-17H2,1H3,(H,29,30)(H,31,33)(H,32,34)(H,35,36);/q;+1/p-1
• InChIKey: XHYQJAXMUHZACQ-UHFFFAOYSA-M
• XLogP: -0.49
• TPSA: 123.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	-0.49
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-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate?

The IUPAC name of sodium 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate (CID 70012355) is sodium 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate.

What is the SMILES notation for sodium 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate?

The canonical SMILES for sodium 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate is Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)[O-])c2ccc(-c3ccc(F)cc3)cc2)c1.[Na+].

What is the InChIKey of sodium 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate?

The InChIKey is XHYQJAXMUHZACQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H29FN4O4.Na/c1-18-12-14-30-24(15-18)29-13-2-3-25(33)31-17-26(34)32-23(16-27(35)36)21-6-4-19(5-7-21)20-8-10-22(28)11-9-20;/h4-12,14-15,23H,2-3,13,16-17H2,1H3,(H,29,30)(H,31,33)(H,32,34)(H,35,36);/q;+1/p-1.

What are the key properties of sodium 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate?

sodium 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate has a molecular weight of 514.53 g/mol, XLogP of -0.49, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate is sourced from PubChem (CID 70012355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).