N-[6-[2-(4-hydroxyphenyl)ethylamino]-6-oxohexyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide

C30H47N5O5S — CID 167995219

About N-[6-[2-(4-hydroxyphenyl)ethylamino]-6-oxohexyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide

N-[6-[2-(4-hydroxyphenyl)ethylamino]-6-oxohexyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide (PubChem CID 167995219) has the molecular formula C30H47N5O5S and a molecular weight of 589.80 g/mol. Its IUPAC name is N-[6-[2-(4-hydroxyphenyl)ethylamino]-6-oxohexyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide.

Molecular Properties

• Compound Name: N-[6-[2-(4-hydroxyphenyl)ethylamino]-6-oxohexyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide
• PubChem CID: 167995219
• Molecular Formula: C30H47N5O5S
• Molecular Weight: 589.80 g/mol
• Exact Mass: 589.33
• IUPAC Name: N-[6-[2-(4-hydroxyphenyl)ethylamino]-6-oxohexyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide
• SMILES: O=C(CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21)NCCCCCC(=O)NCCc1ccc(O)cc1
• InChI: InChI=1S/C30H47N5O5S/c36-23-15-13-22(14-16-23)17-20-33-28(39)11-4-2-8-18-31-26(37)10-3-1-7-19-32-27(38)12-6-5-9-25-29-24(21-41-25)34-30(40)35-29/h13-16,24-25,29,36H,1-12,17-21H2,(H,31,37)(H,32,38)(H,33,39)(H2,34,35,40)
• InChIKey: AONIROLXOSTVPV-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 148.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.80
LogP ≤ 5	3.13
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'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(4-hydroxyphenyl)ethylamino]-6-oxohexyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide?

The IUPAC name of N-[6-[2-(4-hydroxyphenyl)ethylamino]-6-oxohexyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide (CID 167995219) is N-[6-[2-(4-hydroxyphenyl)ethylamino]-6-oxohexyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide.

What is the SMILES notation for N-[6-[2-(4-hydroxyphenyl)ethylamino]-6-oxohexyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide?

The canonical SMILES for N-[6-[2-(4-hydroxyphenyl)ethylamino]-6-oxohexyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide is O=C(CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21)NCCCCCC(=O)NCCc1ccc(O)cc1.

What is the InChIKey of N-[6-[2-(4-hydroxyphenyl)ethylamino]-6-oxohexyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide?

The InChIKey is AONIROLXOSTVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N5O5S/c36-23-15-13-22(14-16-23)17-20-33-28(39)11-4-2-8-18-31-26(37)10-3-1-7-19-32-27(38)12-6-5-9-25-29-24(21-41-25)34-30(40)35-29/h13-16,24-25,29,36H,1-12,17-21H2,(H,31,37)(H,32,38)(H,33,39)(H2,34,35,40).

What are the key properties of N-[6-[2-(4-hydroxyphenyl)ethylamino]-6-oxohexyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide?

N-[6-[2-(4-hydroxyphenyl)ethylamino]-6-oxohexyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide has a molecular weight of 589.80 g/mol, XLogP of 3.13, 20 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-(4-hydroxyphenyl)ethylamino]-6-oxohexyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide is sourced from PubChem (CID 167995219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).