2-[[4-amino-2-(3-hydroxydodecanoylamino)-4-oxobutanoyl]amino]pentanediamide

C21H39N5O6 — CID 129008865

About 2-[[4-amino-2-(3-hydroxydodecanoylamino)-4-oxobutanoyl]amino]pentanediamide

2-[[4-amino-2-(3-hydroxydodecanoylamino)-4-oxobutanoyl]amino]pentanediamide (PubChem CID 129008865) has the molecular formula C21H39N5O6 and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-[[4-amino-2-(3-hydroxydodecanoylamino)-4-oxobutanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: 2-[[4-amino-2-(3-hydroxydodecanoylamino)-4-oxobutanoyl]amino]pentanediamide
• PubChem CID: 129008865
• Molecular Formula: C21H39N5O6
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.29
• IUPAC Name: 2-[[4-amino-2-(3-hydroxydodecanoylamino)-4-oxobutanoyl]amino]pentanediamide
• SMILES: CCCCCCCCCC(O)CC(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(N)=O
• InChI: InChI=1S/C21H39N5O6/c1-2-3-4-5-6-7-8-9-14(27)12-19(30)25-16(13-18(23)29)21(32)26-15(20(24)31)10-11-17(22)28/h14-16,27H,2-13H2,1H3,(H2,22,28)(H2,23,29)(H2,24,31)(H,25,30)(H,26,32)
• InChIKey: HUHSMTZGBMUTFN-UHFFFAOYSA-N
• XLogP: -0.53
• TPSA: 207.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.57
LogP ≤ 5	-0.53
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 2-[[4-amino-2-(3-hydroxydodecanoylamino)-4-oxobutanoyl]amino]pentanediamide?

The IUPAC name of 2-[[4-amino-2-(3-hydroxydodecanoylamino)-4-oxobutanoyl]amino]pentanediamide (CID 129008865) is 2-[[4-amino-2-(3-hydroxydodecanoylamino)-4-oxobutanoyl]amino]pentanediamide.

What is the SMILES notation for 2-[[4-amino-2-(3-hydroxydodecanoylamino)-4-oxobutanoyl]amino]pentanediamide?

The canonical SMILES for 2-[[4-amino-2-(3-hydroxydodecanoylamino)-4-oxobutanoyl]amino]pentanediamide is CCCCCCCCCC(O)CC(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(N)=O.

What is the InChIKey of 2-[[4-amino-2-(3-hydroxydodecanoylamino)-4-oxobutanoyl]amino]pentanediamide?

The InChIKey is HUHSMTZGBMUTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O6/c1-2-3-4-5-6-7-8-9-14(27)12-19(30)25-16(13-18(23)29)21(32)26-15(20(24)31)10-11-17(22)28/h14-16,27H,2-13H2,1H3,(H2,22,28)(H2,23,29)(H2,24,31)(H,25,30)(H,26,32).

What are the key properties of 2-[[4-amino-2-(3-hydroxydodecanoylamino)-4-oxobutanoyl]amino]pentanediamide?

2-[[4-amino-2-(3-hydroxydodecanoylamino)-4-oxobutanoyl]amino]pentanediamide has a molecular weight of 457.57 g/mol, XLogP of -0.53, 19 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-(3-hydroxydodecanoylamino)-4-oxobutanoyl]amino]pentanediamide is sourced from PubChem (CID 129008865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).