N-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C18H30N4O7S — CID 172640183

About N-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

N-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 172640183) has the molecular formula C18H30N4O7S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

• Compound Name: N-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• PubChem CID: 172640183
• Molecular Formula: C18H30N4O7S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.18
• IUPAC Name: N-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• SMILES: CC(=O)NC1C(NC(=O)CCCCC2SCC3NC(=O)NC32)OC(CO)C(O)C1O
• InChI: InChI=1S/C18H30N4O7S/c1-8(24)19-14-16(27)15(26)10(6-23)29-17(14)21-12(25)5-3-2-4-11-13-9(7-30-11)20-18(28)22-13/h9-11,13-17,23,26-27H,2-7H2,1H3,(H,19,24)(H,21,25)(H2,20,22,28)
• InChIKey: KVYADYABLXCCBM-UHFFFAOYSA-N
• XLogP: -2.23
• TPSA: 169.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	-2.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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 N-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The IUPAC name of N-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 172640183) is N-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

What is the SMILES notation for N-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The canonical SMILES for N-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is CC(=O)NC1C(NC(=O)CCCCC2SCC3NC(=O)NC32)OC(CO)C(O)C1O.

What is the InChIKey of N-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The InChIKey is KVYADYABLXCCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O7S/c1-8(24)19-14-16(27)15(26)10(6-23)29-17(14)21-12(25)5-3-2-4-11-13-9(7-30-11)20-18(28)22-13/h9-11,13-17,23,26-27H,2-7H2,1H3,(H,19,24)(H,21,25)(H2,20,22,28).

What are the key properties of N-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

N-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 446.53 g/mol, XLogP of -2.23, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 172640183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).