5-[[4-carboxy-1-[6-(dodecanoylamino)hexylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-(propylamino)pentanoic acid

C31H58N4O7 — CID 166081969

About 5-[[4-carboxy-1-[6-(dodecanoylamino)hexylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-(propylamino)pentanoic acid

5-[[4-carboxy-1-[6-(dodecanoylamino)hexylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-(propylamino)pentanoic acid (PubChem CID 166081969) has the molecular formula C31H58N4O7 and a molecular weight of 598.83 g/mol. Its IUPAC name is 5-[[4-carboxy-1-[6-(dodecanoylamino)hexylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-(propylamino)pentanoic acid.

Molecular Properties

• Compound Name: 5-[[4-carboxy-1-[6-(dodecanoylamino)hexylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-(propylamino)pentanoic acid
• PubChem CID: 166081969
• Molecular Formula: C31H58N4O7
• Molecular Weight: 598.83 g/mol
• Exact Mass: 598.43
• IUPAC Name: 5-[[4-carboxy-1-[6-(dodecanoylamino)hexylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-(propylamino)pentanoic acid
• SMILES: CCCCCCCCCCCC(=O)NCCCCCCNC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NCCC
• InChI: InChI=1S/C31H58N4O7/c1-3-5-6-7-8-9-10-11-14-17-27(36)33-23-15-12-13-16-24-34-30(41)26(19-21-29(39)40)35-31(42)25(32-22-4-2)18-20-28(37)38/h25-26,32H,3-24H2,1-2H3,(H,33,36)(H,34,41)(H,35,42)(H,37,38)(H,39,40)
• InChIKey: ZKPRLNIBBWWUTD-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 173.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 29
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.83
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	6
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 5-[[4-carboxy-1-[6-(dodecanoylamino)hexylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-(propylamino)pentanoic acid?

The IUPAC name of 5-[[4-carboxy-1-[6-(dodecanoylamino)hexylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-(propylamino)pentanoic acid (CID 166081969) is 5-[[4-carboxy-1-[6-(dodecanoylamino)hexylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-(propylamino)pentanoic acid.

What is the SMILES notation for 5-[[4-carboxy-1-[6-(dodecanoylamino)hexylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-(propylamino)pentanoic acid?

The canonical SMILES for 5-[[4-carboxy-1-[6-(dodecanoylamino)hexylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-(propylamino)pentanoic acid is CCCCCCCCCCCC(=O)NCCCCCCNC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NCCC.

What is the InChIKey of 5-[[4-carboxy-1-[6-(dodecanoylamino)hexylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-(propylamino)pentanoic acid?

The InChIKey is ZKPRLNIBBWWUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58N4O7/c1-3-5-6-7-8-9-10-11-14-17-27(36)33-23-15-12-13-16-24-34-30(41)26(19-21-29(39)40)35-31(42)25(32-22-4-2)18-20-28(37)38/h25-26,32H,3-24H2,1-2H3,(H,33,36)(H,34,41)(H,35,42)(H,37,38)(H,39,40).

What are the key properties of 5-[[4-carboxy-1-[6-(dodecanoylamino)hexylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-(propylamino)pentanoic acid?

5-[[4-carboxy-1-[6-(dodecanoylamino)hexylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-(propylamino)pentanoic acid has a molecular weight of 598.83 g/mol, XLogP of 4.28, 29 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-carboxy-1-[6-(dodecanoylamino)hexylamino]-1-oxobutan-2-yl]amino]-5-oxo-4-(propylamino)pentanoic acid is sourced from PubChem (CID 166081969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).