N-[4-[1-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]butyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C26H37N7O4S — CID 59401048

About N-[4-[1-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]butyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

N-[4-[1-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]butyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 59401048) has the molecular formula C26H37N7O4S and a molecular weight of 543.69 g/mol. Its IUPAC name is N-[4-[1-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]butyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

• Compound Name: N-[4-[1-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]butyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• PubChem CID: 59401048
• Molecular Formula: C26H37N7O4S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.26
• IUPAC Name: N-[4-[1-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]butyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• SMILES: O=C(CCCCC1SCC2NC(=O)NC21)NCCCCc1cn(CC(=O)NCCc2ccc(O)cc2)nn1
• InChI: InChI=1S/C26H37N7O4S/c34-20-10-8-18(9-11-20)12-14-28-24(36)16-33-15-19(31-32-33)5-3-4-13-27-23(35)7-2-1-6-22-25-21(17-38-22)29-26(37)30-25/h8-11,15,21-22,25,34H,1-7,12-14,16-17H2,(H,27,35)(H,28,36)(H2,29,30,37)
• InChIKey: XGWHUKUGUBNBEM-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 150.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	5
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-[4-[1-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]butyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The IUPAC name of N-[4-[1-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]butyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 59401048) is N-[4-[1-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]butyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

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

The canonical SMILES for N-[4-[1-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]butyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is O=C(CCCCC1SCC2NC(=O)NC21)NCCCCc1cn(CC(=O)NCCc2ccc(O)cc2)nn1.

What is the InChIKey of N-[4-[1-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]butyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The InChIKey is XGWHUKUGUBNBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O4S/c34-20-10-8-18(9-11-20)12-14-28-24(36)16-33-15-19(31-32-33)5-3-4-13-27-23(35)7-2-1-6-22-25-21(17-38-22)29-26(37)30-25/h8-11,15,21-22,25,34H,1-7,12-14,16-17H2,(H,27,35)(H,28,36)(H2,29,30,37).

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

N-[4-[1-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]butyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 543.69 g/mol, XLogP of 1.51, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]butyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 59401048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).