1-(5-hydroxyoxolan-2-yl)-N-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butyl]imidazole-4-carboxamide

C28H45N7O6S — CID 10167770

About 1-(5-hydroxyoxolan-2-yl)-N-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butyl]imidazole-4-carboxamide

1-(5-hydroxyoxolan-2-yl)-N-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butyl]imidazole-4-carboxamide (PubChem CID 10167770) has the molecular formula C28H45N7O6S and a molecular weight of 607.78 g/mol. Its IUPAC name is 1-(5-hydroxyoxolan-2-yl)-N-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butyl]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(5-hydroxyoxolan-2-yl)-N-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butyl]imidazole-4-carboxamide
• PubChem CID: 10167770
• Molecular Formula: C28H45N7O6S
• Molecular Weight: 607.78 g/mol
• Exact Mass: 607.32
• IUPAC Name: 1-(5-hydroxyoxolan-2-yl)-N-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butyl]imidazole-4-carboxamide
• SMILES: O=C(CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21)NCCCCNC(=O)c1cn(C2CCC(O)O2)cn1
• InChI: InChI=1S/C28H45N7O6S/c36-22(30-14-6-7-15-31-27(39)19-16-35(18-32-19)24-11-12-25(38)41-24)9-2-1-5-13-29-23(37)10-4-3-8-21-26-20(17-42-21)33-28(40)34-26/h16,18,20-21,24-26,38H,1-15,17H2,(H,29,37)(H,30,36)(H,31,39)(H2,33,34,40)
• InChIKey: PNUHOUDQJDSRII-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 175.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.78
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxyoxolan-2-yl)-N-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butyl]imidazole-4-carboxamide?

The IUPAC name of 1-(5-hydroxyoxolan-2-yl)-N-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butyl]imidazole-4-carboxamide (CID 10167770) is 1-(5-hydroxyoxolan-2-yl)-N-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butyl]imidazole-4-carboxamide.

What is the SMILES notation for 1-(5-hydroxyoxolan-2-yl)-N-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butyl]imidazole-4-carboxamide?

The canonical SMILES for 1-(5-hydroxyoxolan-2-yl)-N-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butyl]imidazole-4-carboxamide is O=C(CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21)NCCCCNC(=O)c1cn(C2CCC(O)O2)cn1.

What is the InChIKey of 1-(5-hydroxyoxolan-2-yl)-N-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butyl]imidazole-4-carboxamide?

The InChIKey is PNUHOUDQJDSRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N7O6S/c36-22(30-14-6-7-15-31-27(39)19-16-35(18-32-19)24-11-12-25(38)41-24)9-2-1-5-13-29-23(37)10-4-3-8-21-26-20(17-42-21)33-28(40)34-26/h16,18,20-21,24-26,38H,1-15,17H2,(H,29,37)(H,30,36)(H,31,39)(H2,33,34,40).

What are the key properties of 1-(5-hydroxyoxolan-2-yl)-N-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butyl]imidazole-4-carboxamide?

1-(5-hydroxyoxolan-2-yl)-N-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butyl]imidazole-4-carboxamide has a molecular weight of 607.78 g/mol, XLogP of 1.54, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-hydroxyoxolan-2-yl)-N-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butyl]imidazole-4-carboxamide is sourced from PubChem (CID 10167770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).