4-[[5-amino-2-(propan-2-ylamino)pentanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid

C31H61N5O5 — CID 166081976

About 4-[[5-amino-2-(propan-2-ylamino)pentanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid

4-[[5-amino-2-(propan-2-ylamino)pentanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid (PubChem CID 166081976) has the molecular formula C31H61N5O5 and a molecular weight of 583.86 g/mol. Its IUPAC name is 4-[[5-amino-2-(propan-2-ylamino)pentanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[5-amino-2-(propan-2-ylamino)pentanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid
• PubChem CID: 166081976
• Molecular Formula: C31H61N5O5
• Molecular Weight: 583.86 g/mol
• Exact Mass: 583.47
• IUPAC Name: 4-[[5-amino-2-(propan-2-ylamino)pentanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid
• SMILES: CCCCCCCCCCCC(=O)NCCCCCCNC(=O)C(CCC(=O)O)NC(=O)C(CCCN)NC(C)C
• InChI: InChI=1S/C31H61N5O5/c1-4-5-6-7-8-9-10-11-14-19-28(37)33-23-15-12-13-16-24-34-30(40)27(20-21-29(38)39)36-31(41)26(18-17-22-32)35-25(2)3/h25-27,35H,4-24,32H2,1-3H3,(H,33,37)(H,34,40)(H,36,41)(H,38,39)
• InChIKey: FGRUULXDPGEHPS-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 162.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.86
LogP ≤ 5	4.16
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 4-[[5-amino-2-(propan-2-ylamino)pentanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid?

The IUPAC name of 4-[[5-amino-2-(propan-2-ylamino)pentanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid (CID 166081976) is 4-[[5-amino-2-(propan-2-ylamino)pentanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[5-amino-2-(propan-2-ylamino)pentanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[5-amino-2-(propan-2-ylamino)pentanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid is CCCCCCCCCCCC(=O)NCCCCCCNC(=O)C(CCC(=O)O)NC(=O)C(CCCN)NC(C)C.

What is the InChIKey of 4-[[5-amino-2-(propan-2-ylamino)pentanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid?

The InChIKey is FGRUULXDPGEHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61N5O5/c1-4-5-6-7-8-9-10-11-14-19-28(37)33-23-15-12-13-16-24-34-30(40)27(20-21-29(38)39)36-31(41)26(18-17-22-32)35-25(2)3/h25-27,35H,4-24,32H2,1-3H3,(H,33,37)(H,34,40)(H,36,41)(H,38,39).

What are the key properties of 4-[[5-amino-2-(propan-2-ylamino)pentanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid?

4-[[5-amino-2-(propan-2-ylamino)pentanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid has a molecular weight of 583.86 g/mol, XLogP of 4.16, 28 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-amino-2-(propan-2-ylamino)pentanoyl]amino]-5-[6-(dodecanoylamino)hexylamino]-5-oxopentanoic acid is sourced from PubChem (CID 166081976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).