2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpentanamide

C36H43N5O6 — CID 163093219

About 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpentanamide

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpentanamide (PubChem CID 163093219) has the molecular formula C36H43N5O6 and a molecular weight of 641.77 g/mol. Its IUPAC name is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpentanamide.

Molecular Properties

• Compound Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpentanamide
• PubChem CID: 163093219
• Molecular Formula: C36H43N5O6
• Molecular Weight: 641.77 g/mol
• Exact Mass: 641.32
• IUPAC Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpentanamide
• SMILES: CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NC(C)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C36H43N5O6/c1-8-19(2)32(36(44)37-20(3)35-40-26-11-9-10-12-27(26)41-35)39-28-16-14-23-24(18-29(28)43)25(38-21(4)42)15-13-22-17-30(45-5)33(46-6)34(47-7)31(22)23/h9-12,14,16-20,25,32H,8,13,15H2,1-7H3,(H,37,44)(H,38,42)(H,39,43)(H,40,41)
• InChIKey: YKEANUAAKGPJOC-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 143.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.77
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpentanamide?

The IUPAC name of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpentanamide (CID 163093219) is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpentanamide.

What is the SMILES notation for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpentanamide?

The canonical SMILES for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpentanamide is CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NC(C)c1nc2ccccc2[nH]1.

What is the InChIKey of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpentanamide?

The InChIKey is YKEANUAAKGPJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O6/c1-8-19(2)32(36(44)37-20(3)35-40-26-11-9-10-12-27(26)41-35)39-28-16-14-23-24(18-29(28)43)25(38-21(4)42)15-13-22-17-30(45-5)33(46-6)34(47-7)31(22)23/h9-12,14,16-20,25,32H,8,13,15H2,1-7H3,(H,37,44)(H,38,42)(H,39,43)(H,40,41).

What are the key properties of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpentanamide?

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpentanamide has a molecular weight of 641.77 g/mol, XLogP of 5.44, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpentanamide is sourced from PubChem (CID 163093219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).