(Z)-N-[1-[3-[4-(3-acetamidopropylamino)butylamino]propylamino]-6-amino-1-oxohexan-2-yl]octadec-9-enamide

C36H72N6O3 — CID 58668171

About (Z)-N-[1-[3-[4-(3-acetamidopropylamino)butylamino]propylamino]-6-amino-1-oxohexan-2-yl]octadec-9-enamide

(Z)-N-[1-[3-[4-(3-acetamidopropylamino)butylamino]propylamino]-6-amino-1-oxohexan-2-yl]octadec-9-enamide (PubChem CID 58668171) has the molecular formula C36H72N6O3 and a molecular weight of 637.01 g/mol. Its IUPAC name is (Z)-N-[1-[3-[4-(3-acetamidopropylamino)butylamino]propylamino]-6-amino-1-oxohexan-2-yl]octadec-9-enamide.

Molecular Properties

• Compound Name: (Z)-N-[1-[3-[4-(3-acetamidopropylamino)butylamino]propylamino]-6-amino-1-oxohexan-2-yl]octadec-9-enamide
• PubChem CID: 58668171
• Molecular Formula: C36H72N6O3
• Molecular Weight: 637.01 g/mol
• Exact Mass: 636.57
• IUPAC Name: (Z)-N-[1-[3-[4-(3-acetamidopropylamino)butylamino]propylamino]-6-amino-1-oxohexan-2-yl]octadec-9-enamide
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)NC(CCCCN)C(=O)NCCCNCCCCNCCCNC(C)=O
• InChI: InChI=1S/C36H72N6O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-35(44)42-34(24-18-19-26-37)36(45)41-32-23-30-39-28-21-20-27-38-29-22-31-40-33(2)43/h10-11,34,38-39H,3-9,12-32,37H2,1-2H3,(H,40,43)(H,41,45)(H,42,44)/b11-10-
• InChIKey: AUEYZEKTYXQNSM-KHPPLWFESA-N
• XLogP: 5.63
• TPSA: 137.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.01
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-[3-[4-(3-acetamidopropylamino)butylamino]propylamino]-6-amino-1-oxohexan-2-yl]octadec-9-enamide?

The IUPAC name of (Z)-N-[1-[3-[4-(3-acetamidopropylamino)butylamino]propylamino]-6-amino-1-oxohexan-2-yl]octadec-9-enamide (CID 58668171) is (Z)-N-[1-[3-[4-(3-acetamidopropylamino)butylamino]propylamino]-6-amino-1-oxohexan-2-yl]octadec-9-enamide.

What is the SMILES notation for (Z)-N-[1-[3-[4-(3-acetamidopropylamino)butylamino]propylamino]-6-amino-1-oxohexan-2-yl]octadec-9-enamide?

The canonical SMILES for (Z)-N-[1-[3-[4-(3-acetamidopropylamino)butylamino]propylamino]-6-amino-1-oxohexan-2-yl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)NC(CCCCN)C(=O)NCCCNCCCCNCCCNC(C)=O.

What is the InChIKey of (Z)-N-[1-[3-[4-(3-acetamidopropylamino)butylamino]propylamino]-6-amino-1-oxohexan-2-yl]octadec-9-enamide?

The InChIKey is AUEYZEKTYXQNSM-KHPPLWFESA-N. The full InChI is InChI=1S/C36H72N6O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-35(44)42-34(24-18-19-26-37)36(45)41-32-23-30-39-28-21-20-27-38-29-22-31-40-33(2)43/h10-11,34,38-39H,3-9,12-32,37H2,1-2H3,(H,40,43)(H,41,45)(H,42,44)/b11-10-.

What are the key properties of (Z)-N-[1-[3-[4-(3-acetamidopropylamino)butylamino]propylamino]-6-amino-1-oxohexan-2-yl]octadec-9-enamide?

(Z)-N-[1-[3-[4-(3-acetamidopropylamino)butylamino]propylamino]-6-amino-1-oxohexan-2-yl]octadec-9-enamide has a molecular weight of 637.01 g/mol, XLogP of 5.63, 34 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[1-[3-[4-(3-acetamidopropylamino)butylamino]propylamino]-6-amino-1-oxohexan-2-yl]octadec-9-enamide is sourced from PubChem (CID 58668171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).