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

C34H41N3O6 — CID 162919435

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

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-benzyl-3-methylpentanamide (PubChem CID 162919435) has the molecular formula C34H41N3O6 and a molecular weight of 587.72 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-benzyl-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-benzyl-3-methylpentanamide
• PubChem CID: 162919435
• Molecular Formula: C34H41N3O6
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.30
• IUPAC Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-benzyl-3-methylpentanamide
• SMILES: CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCc1ccccc1
• InChI: InChI=1S/C34H41N3O6/c1-7-20(2)31(34(40)35-19-22-11-9-8-10-12-22)37-27-16-14-24-25(18-28(27)39)26(36-21(3)38)15-13-23-17-29(41-4)32(42-5)33(43-6)30(23)24/h8-12,14,16-18,20,26,31H,7,13,15,19H2,1-6H3,(H,35,40)(H,36,38)(H,37,39)
• InChIKey: CLMFHKYNKTZXQY-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-benzyl-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-benzyl-3-methylpentanamide (CID 162919435) is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-benzyl-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-benzyl-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-benzyl-3-methylpentanamide is CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCc1ccccc1.

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-benzyl-3-methylpentanamide?

The InChIKey is CLMFHKYNKTZXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O6/c1-7-20(2)31(34(40)35-19-22-11-9-8-10-12-22)37-27-16-14-24-25(18-28(27)39)26(36-21(3)38)15-13-23-17-29(41-4)32(42-5)33(43-6)30(23)24/h8-12,14,16-18,20,26,31H,7,13,15,19H2,1-6H3,(H,35,40)(H,36,38)(H,37,39).

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-benzyl-3-methylpentanamide?

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-benzyl-3-methylpentanamide has a molecular weight of 587.72 g/mol, XLogP of 5.01, 11 rotatable bonds, 3 hydrogen bond donors, and 7 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-benzyl-3-methylpentanamide is sourced from PubChem (CID 162919435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).