N-(17-amino-16,18-dihydroxyoctadec-14-enyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C28H52N4O4S — CID 75228640

About N-(17-amino-16,18-dihydroxyoctadec-14-enyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

N-(17-amino-16,18-dihydroxyoctadec-14-enyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 75228640) has the molecular formula C28H52N4O4S and a molecular weight of 540.82 g/mol. Its IUPAC name is N-(17-amino-16,18-dihydroxyoctadec-14-enyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

• Compound Name: N-(17-amino-16,18-dihydroxyoctadec-14-enyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• PubChem CID: 75228640
• Molecular Formula: C28H52N4O4S
• Molecular Weight: 540.82 g/mol
• Exact Mass: 540.37
• IUPAC Name: N-(17-amino-16,18-dihydroxyoctadec-14-enyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• SMILES: NC(CO)C(O)C=CCCCCCCCCCCCCCNC(=O)CCCCC1SCC2NC(=O)NC21
• InChI: InChI=1S/C28H52N4O4S/c29-22(20-33)24(34)16-12-10-8-6-4-2-1-3-5-7-9-11-15-19-30-26(35)18-14-13-17-25-27-23(21-37-25)31-28(36)32-27/h12,16,22-25,27,33-34H,1-11,13-15,17-21,29H2,(H,30,35)(H2,31,32,36)
• InChIKey: NYQVYZZGZCNEMF-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 136.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.82
LogP ≤ 5	3.75
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': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(17-amino-16,18-dihydroxyoctadec-14-enyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The IUPAC name of N-(17-amino-16,18-dihydroxyoctadec-14-enyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 75228640) is N-(17-amino-16,18-dihydroxyoctadec-14-enyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

What is the SMILES notation for N-(17-amino-16,18-dihydroxyoctadec-14-enyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The canonical SMILES for N-(17-amino-16,18-dihydroxyoctadec-14-enyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is NC(CO)C(O)C=CCCCCCCCCCCCCCNC(=O)CCCCC1SCC2NC(=O)NC21.

What is the InChIKey of N-(17-amino-16,18-dihydroxyoctadec-14-enyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The InChIKey is NYQVYZZGZCNEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N4O4S/c29-22(20-33)24(34)16-12-10-8-6-4-2-1-3-5-7-9-11-15-19-30-26(35)18-14-13-17-25-27-23(21-37-25)31-28(36)32-27/h12,16,22-25,27,33-34H,1-11,13-15,17-21,29H2,(H,30,35)(H2,31,32,36).

What are the key properties of N-(17-amino-16,18-dihydroxyoctadec-14-enyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

N-(17-amino-16,18-dihydroxyoctadec-14-enyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 540.82 g/mol, XLogP of 3.75, 22 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(17-amino-16,18-dihydroxyoctadec-14-enyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 75228640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).