N-[4-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide

C35H44N6O5S4 — CID 21057197

About N-[4-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide

N-[4-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide (PubChem CID 21057197) has the molecular formula C35H44N6O5S4 and a molecular weight of 757.04 g/mol. Its IUPAC name is N-[4-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide.

Molecular Properties

• Compound Name: N-[4-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide
• PubChem CID: 21057197
• Molecular Formula: C35H44N6O5S4
• Molecular Weight: 757.04 g/mol
• Exact Mass: 756.23
• IUPAC Name: N-[4-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide
• SMILES: [H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3ccc(NC(=O)CCCCCNC(=O)CCCCC4SCC5NC(=O)NC54)cc3C)c2)c(SC)s1
• InChI: InChI=1S/C35H44N6O5S4/c1-21-17-23(14-15-25(21)22-9-8-10-24(18-22)50(45,46)29-19-28(33(36)37)49-34(29)47-2)39-31(43)13-4-3-7-16-38-30(42)12-6-5-11-27-32-26(20-48-27)40-35(44)41-32/h8-10,14-15,17-19,26-27,32H,3-7,11-13,16,20H2,1-2H3,(H3,36,37)(H,38,42)(H,39,43)(H2,40,41,44)
• InChIKey: OUALTXPCWQUAOG-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 183.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.04
LogP ≤ 5	5.90
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide (CID 21057197) is N-[4-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-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-[4-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide?

The canonical SMILES for N-[4-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide is [H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3ccc(NC(=O)CCCCCNC(=O)CCCCC4SCC5NC(=O)NC54)cc3C)c2)c(SC)s1.

What is the InChIKey of N-[4-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide?

The InChIKey is OUALTXPCWQUAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N6O5S4/c1-21-17-23(14-15-25(21)22-9-8-10-24(18-22)50(45,46)29-19-28(33(36)37)49-34(29)47-2)39-31(43)13-4-3-7-16-38-30(42)12-6-5-11-27-32-26(20-48-27)40-35(44)41-32/h8-10,14-15,17-19,26-27,32H,3-7,11-13,16,20H2,1-2H3,(H3,36,37)(H,38,42)(H,39,43)(H2,40,41,44).

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

N-[4-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide has a molecular weight of 757.04 g/mol, XLogP of 5.90, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide is sourced from PubChem (CID 21057197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).