(4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-2-(3-phenylpropanoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid

C33H48N3O9P — CID 10580224

About (4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-2-(3-phenylpropanoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid

(4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-2-(3-phenylpropanoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid (PubChem CID 10580224) has the molecular formula C33H48N3O9P and a molecular weight of 661.73 g/mol. Its IUPAC name is (4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-2-(3-phenylpropanoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-2-(3-phenylpropanoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid
• PubChem CID: 10580224
• Molecular Formula: C33H48N3O9P
• Molecular Weight: 661.73 g/mol
• Exact Mass: 661.31
• IUPAC Name: (4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-2-(3-phenylpropanoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid
• SMILES: CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C33H48N3O9P/c1-3-5-10-22-36(23-11-6-4-2)33(41)28(19-21-31(38)39)35-32(40)29(34-30(37)20-16-25-12-8-7-9-13-25)24-26-14-17-27(18-15-26)45-46(42,43)44/h7-9,12-15,17-18,28-29H,3-6,10-11,16,19-24H2,1-2H3,(H,34,37)(H,35,40)(H,38,39)(H2,42,43,44)/t28-,29-/m0/s1
• InChIKey: ODOAABFMSINLCP-VMPREFPWSA-N
• XLogP: 4.38
• TPSA: 182.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.73
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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)-5-(dipentylamino)-5-oxo-4-[[(2S)-2-(3-phenylpropanoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid?

The IUPAC name of (4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-2-(3-phenylpropanoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid (CID 10580224) is (4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-2-(3-phenylpropanoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid.

What is the SMILES notation for (4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-2-(3-phenylpropanoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid?

The canonical SMILES for (4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-2-(3-phenylpropanoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid is CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)CCc1ccccc1.

What is the InChIKey of (4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-2-(3-phenylpropanoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid?

The InChIKey is ODOAABFMSINLCP-VMPREFPWSA-N. The full InChI is InChI=1S/C33H48N3O9P/c1-3-5-10-22-36(23-11-6-4-2)33(41)28(19-21-31(38)39)35-32(40)29(34-30(37)20-16-25-12-8-7-9-13-25)24-26-14-17-27(18-15-26)45-46(42,43)44/h7-9,12-15,17-18,28-29H,3-6,10-11,16,19-24H2,1-2H3,(H,34,37)(H,35,40)(H,38,39)(H2,42,43,44)/t28-,29-/m0/s1.

What are the key properties of (4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-2-(3-phenylpropanoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid?

(4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-2-(3-phenylpropanoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid has a molecular weight of 661.73 g/mol, XLogP of 4.38, 22 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-2-(3-phenylpropanoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid is sourced from PubChem (CID 10580224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).