N-[1-(3-aminopropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide

C31H60N6O2 — CID 16657359

About N-[1-(3-aminopropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide

N-[1-(3-aminopropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide (PubChem CID 16657359) has the molecular formula C31H60N6O2 and a molecular weight of 548.86 g/mol. Its IUPAC name is N-[1-(3-aminopropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide.

Molecular Properties

• Compound Name: N-[1-(3-aminopropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide
• PubChem CID: 16657359
• Molecular Formula: C31H60N6O2
• Molecular Weight: 548.86 g/mol
• Exact Mass: 548.48
• IUPAC Name: N-[1-(3-aminopropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide
• SMILES: CCCCCCCCCCCCCCCCCCNCCCC(=O)NC(Cc1cnc[nH]1)C(=O)NCCCN
• InChI: InChI=1S/C31H60N6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-33-23-18-20-30(38)37-29(25-28-26-34-27-36-28)31(39)35-24-19-21-32/h26-27,29,33H,2-25,32H2,1H3,(H,34,36)(H,35,39)(H,37,38)
• InChIKey: DRPFHSCEYFRVGY-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 124.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 28
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.86
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminopropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide?

The IUPAC name of N-[1-(3-aminopropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide (CID 16657359) is N-[1-(3-aminopropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide.

What is the SMILES notation for N-[1-(3-aminopropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide?

The canonical SMILES for N-[1-(3-aminopropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide is CCCCCCCCCCCCCCCCCCNCCCC(=O)NC(Cc1cnc[nH]1)C(=O)NCCCN.

What is the InChIKey of N-[1-(3-aminopropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide?

The InChIKey is DRPFHSCEYFRVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60N6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-33-23-18-20-30(38)37-29(25-28-26-34-27-36-28)31(39)35-24-19-21-32/h26-27,29,33H,2-25,32H2,1H3,(H,34,36)(H,35,39)(H,37,38).

What are the key properties of N-[1-(3-aminopropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide?

N-[1-(3-aminopropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide has a molecular weight of 548.86 g/mol, XLogP of 5.53, 28 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-aminopropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide is sourced from PubChem (CID 16657359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).