(4S)-4-[[(2S)-2-amino-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid

C25H40F2N3O7P — CID 16740923

About (4S)-4-[[(2S)-2-amino-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid

(4S)-4-[[(2S)-2-amino-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid (PubChem CID 16740923) has the molecular formula C25H40F2N3O7P and a molecular weight of 563.58 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-amino-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-amino-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid
• PubChem CID: 16740923
• Molecular Formula: C25H40F2N3O7P
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.26
• IUPAC Name: (4S)-4-[[(2S)-2-amino-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid
• SMILES: CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(C(F)(F)P(=O)(O)O)cc1
• InChI: InChI=1S/C25H40F2N3O7P/c1-3-5-7-15-30(16-8-6-4-2)24(34)21(13-14-22(31)32)29-23(33)20(28)17-18-9-11-19(12-10-18)25(26,27)38(35,36)37/h9-12,20-21H,3-8,13-17,28H2,1-2H3,(H,29,33)(H,31,32)(H2,35,36,37)/t20-,21-/m0/s1
• InChIKey: HARYQEYDRVWAMS-SFTDATJTSA-N
• XLogP: 3.34
• TPSA: 170.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-amino-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-amino-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid (CID 16740923) is (4S)-4-[[(2S)-2-amino-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-amino-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-amino-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid is CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(C(F)(F)P(=O)(O)O)cc1.

What is the InChIKey of (4S)-4-[[(2S)-2-amino-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid?

The InChIKey is HARYQEYDRVWAMS-SFTDATJTSA-N. The full InChI is InChI=1S/C25H40F2N3O7P/c1-3-5-7-15-30(16-8-6-4-2)24(34)21(13-14-22(31)32)29-23(33)20(28)17-18-9-11-19(12-10-18)25(26,27)38(35,36)37/h9-12,20-21H,3-8,13-17,28H2,1-2H3,(H,29,33)(H,31,32)(H2,35,36,37)/t20-,21-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-amino-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-amino-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid has a molecular weight of 563.58 g/mol, XLogP of 3.34, 18 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-amino-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-5-(dipentylamino)-5-oxopentanoic acid is sourced from PubChem (CID 16740923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).