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

C33H64N6O2 — CID 11556284

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

N-[(2S)-1-(5-aminopentylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide (PubChem CID 11556284) has the molecular formula C33H64N6O2 and a molecular weight of 576.92 g/mol. Its IUPAC name is N-[(2S)-1-(5-aminopentylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(5-aminopentylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide
• PubChem CID: 11556284
• Molecular Formula: C33H64N6O2
• Molecular Weight: 576.92 g/mol
• Exact Mass: 576.51
• IUPAC Name: N-[(2S)-1-(5-aminopentylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide
• SMILES: CCCCCCCCCCCCCCCCCCNCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCCCCCN
• InChI: InChI=1S/C33H64N6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-35-25-21-22-32(40)39-31(27-30-28-36-29-38-30)33(41)37-26-20-17-18-23-34/h28-29,31,35H,2-27,34H2,1H3,(H,36,38)(H,37,41)(H,39,40)/t31-/m0/s1
• InChIKey: CQBWDLDGWPEERG-HKBQPEDESA-N
• XLogP: 6.31
• TPSA: 124.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 30
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.92
LogP ≤ 5	6.31
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-[(2S)-1-(5-aminopentylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide?

The IUPAC name of N-[(2S)-1-(5-aminopentylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide (CID 11556284) is N-[(2S)-1-(5-aminopentylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide.

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

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

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

The InChIKey is CQBWDLDGWPEERG-HKBQPEDESA-N. The full InChI is InChI=1S/C33H64N6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-35-25-21-22-32(40)39-31(27-30-28-36-29-38-30)33(41)37-26-20-17-18-23-34/h28-29,31,35H,2-27,34H2,1H3,(H,36,38)(H,37,41)(H,39,40)/t31-/m0/s1.

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

N-[(2S)-1-(5-aminopentylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide has a molecular weight of 576.92 g/mol, XLogP of 6.31, 30 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(5-aminopentylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide is sourced from PubChem (CID 11556284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).