N-[2-[[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]disulfanyl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C23H34N4O4S3 — CID 171159758

About N-[2-[[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]disulfanyl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

N-[2-[[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]disulfanyl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 171159758) has the molecular formula C23H34N4O4S3 and a molecular weight of 526.75 g/mol. Its IUPAC name is N-[2-[[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]disulfanyl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

• Compound Name: N-[2-[[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]disulfanyl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• PubChem CID: 171159758
• Molecular Formula: C23H34N4O4S3
• Molecular Weight: 526.75 g/mol
• Exact Mass: 526.17
• IUPAC Name: N-[2-[[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]disulfanyl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• SMILES: O=C(CCCCC1SCC2NC(=O)NC21)NCCSSCCC(=O)NCCc1ccc(O)cc1
• InChI: InChI=1S/C23H34N4O4S3/c28-17-7-5-16(6-8-17)9-11-24-21(30)10-13-33-34-14-12-25-20(29)4-2-1-3-19-22-18(15-32-19)26-23(31)27-22/h5-8,18-19,22,28H,1-4,9-15H2,(H,24,30)(H,25,29)(H2,26,27,31)
• InChIKey: YAFZHZQOPAYLOC-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 119.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.75
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]disulfanyl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 171159758) is N-[2-[[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]disulfanyl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

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

The canonical SMILES for N-[2-[[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]disulfanyl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is O=C(CCCCC1SCC2NC(=O)NC21)NCCSSCCC(=O)NCCc1ccc(O)cc1.

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

The InChIKey is YAFZHZQOPAYLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4S3/c28-17-7-5-16(6-8-17)9-11-24-21(30)10-13-33-34-14-12-25-20(29)4-2-1-3-19-22-18(15-32-19)26-23(31)27-22/h5-8,18-19,22,28H,1-4,9-15H2,(H,24,30)(H,25,29)(H2,26,27,31).

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

N-[2-[[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]disulfanyl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 526.75 g/mol, XLogP of 2.66, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]disulfanyl]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 171159758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).