4-[3-[3-oxo-4-[[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propylamino]methyl]cyclohexa-1,5-dien-1-yl]indazol-1-yl]benzamide

C34H39N7O4S — CID 91100399

About 4-[3-[3-oxo-4-[[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propylamino]methyl]cyclohexa-1,5-dien-1-yl]indazol-1-yl]benzamide

4-[3-[3-oxo-4-[[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propylamino]methyl]cyclohexa-1,5-dien-1-yl]indazol-1-yl]benzamide (PubChem CID 91100399) has the molecular formula C34H39N7O4S and a molecular weight of 641.80 g/mol. Its IUPAC name is 4-[3-[3-oxo-4-[[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propylamino]methyl]cyclohexa-1,5-dien-1-yl]indazol-1-yl]benzamide.

Molecular Properties

• Compound Name: 4-[3-[3-oxo-4-[[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propylamino]methyl]cyclohexa-1,5-dien-1-yl]indazol-1-yl]benzamide
• PubChem CID: 91100399
• Molecular Formula: C34H39N7O4S
• Molecular Weight: 641.80 g/mol
• Exact Mass: 641.28
• IUPAC Name: 4-[3-[3-oxo-4-[[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propylamino]methyl]cyclohexa-1,5-dien-1-yl]indazol-1-yl]benzamide
• SMILES: NC(=O)c1ccc(-n2nc(C3=CC(=O)C(CNCCCNC(=O)CCCCC4SCC5NC(=O)NC54)C=C3)c3ccccc32)cc1
• InChI: InChI=1S/C34H39N7O4S/c35-33(44)21-12-14-24(15-13-21)41-27-7-2-1-6-25(27)31(40-41)22-10-11-23(28(42)18-22)19-36-16-5-17-37-30(43)9-4-3-8-29-32-26(20-46-29)38-34(45)39-32/h1-2,6-7,10-15,18,23,26,29,32,36H,3-5,8-9,16-17,19-20H2,(H2,35,44)(H,37,43)(H2,38,39,45)
• InChIKey: BUGVVBZDZKUUOE-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 160.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.80
LogP ≤ 5	3.08
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 4-[3-[3-oxo-4-[[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propylamino]methyl]cyclohexa-1,5-dien-1-yl]indazol-1-yl]benzamide?

The IUPAC name of 4-[3-[3-oxo-4-[[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propylamino]methyl]cyclohexa-1,5-dien-1-yl]indazol-1-yl]benzamide (CID 91100399) is 4-[3-[3-oxo-4-[[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propylamino]methyl]cyclohexa-1,5-dien-1-yl]indazol-1-yl]benzamide.

What is the SMILES notation for 4-[3-[3-oxo-4-[[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propylamino]methyl]cyclohexa-1,5-dien-1-yl]indazol-1-yl]benzamide?

The canonical SMILES for 4-[3-[3-oxo-4-[[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propylamino]methyl]cyclohexa-1,5-dien-1-yl]indazol-1-yl]benzamide is NC(=O)c1ccc(-n2nc(C3=CC(=O)C(CNCCCNC(=O)CCCCC4SCC5NC(=O)NC54)C=C3)c3ccccc32)cc1.

What is the InChIKey of 4-[3-[3-oxo-4-[[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propylamino]methyl]cyclohexa-1,5-dien-1-yl]indazol-1-yl]benzamide?

The InChIKey is BUGVVBZDZKUUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O4S/c35-33(44)21-12-14-24(15-13-21)41-27-7-2-1-6-25(27)31(40-41)22-10-11-23(28(42)18-22)19-36-16-5-17-37-30(43)9-4-3-8-29-32-26(20-46-29)38-34(45)39-32/h1-2,6-7,10-15,18,23,26,29,32,36H,3-5,8-9,16-17,19-20H2,(H2,35,44)(H,37,43)(H2,38,39,45).

What are the key properties of 4-[3-[3-oxo-4-[[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propylamino]methyl]cyclohexa-1,5-dien-1-yl]indazol-1-yl]benzamide?

4-[3-[3-oxo-4-[[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propylamino]methyl]cyclohexa-1,5-dien-1-yl]indazol-1-yl]benzamide has a molecular weight of 641.80 g/mol, XLogP of 3.08, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-oxo-4-[[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propylamino]methyl]cyclohexa-1,5-dien-1-yl]indazol-1-yl]benzamide is sourced from PubChem (CID 91100399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).