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

C35H41N5O6 — CID 122169695

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

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]propanamide (PubChem CID 122169695) has the molecular formula C35H41N5O6 and a molecular weight of 627.74 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-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]propanamide.

Molecular Properties

• Compound Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]propanamide
• PubChem CID: 122169695
• Molecular Formula: C35H41N5O6
• Molecular Weight: 627.74 g/mol
• Exact Mass: 627.31
• IUPAC Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]propanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NC(C)C(=O)Nc3ccc4nc(CC(C)C)[nH]c4c3)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C35H41N5O6/c1-18(2)14-31-39-26-12-9-22(16-28(26)40-31)38-35(43)19(3)36-27-13-10-23-24(17-29(27)42)25(37-20(4)41)11-8-21-15-30(44-5)33(45-6)34(46-7)32(21)23/h9-10,12-13,15-19,25H,8,11,14H2,1-7H3,(H,36,42)(H,37,41)(H,38,43)(H,39,40)
• InChIKey: SEBFBXMKTLJSTB-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 143.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.74
LogP ≤ 5	5.38
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-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]propanamide?

The IUPAC name of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]propanamide (CID 122169695) is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]propanamide.

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-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]propanamide?

The canonical SMILES for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]propanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NC(C)C(=O)Nc3ccc4nc(CC(C)C)[nH]c4c3)c(=O)cc1C(NC(C)=O)CC2.

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-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]propanamide?

The InChIKey is SEBFBXMKTLJSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O6/c1-18(2)14-31-39-26-12-9-22(16-28(26)40-31)38-35(43)19(3)36-27-13-10-23-24(17-29(27)42)25(37-20(4)41)11-8-21-15-30(44-5)33(45-6)34(46-7)32(21)23/h9-10,12-13,15-19,25H,8,11,14H2,1-7H3,(H,36,42)(H,37,41)(H,38,43)(H,39,40).

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-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]propanamide?

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]propanamide has a molecular weight of 627.74 g/mol, XLogP of 5.38, 10 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-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]propanamide is sourced from PubChem (CID 122169695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).