2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide

C38H43N5O7 — CID 163092826

About 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide (PubChem CID 163092826) has the molecular formula C38H43N5O7 and a molecular weight of 681.79 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]-3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide.

Molecular Properties

• Compound Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide
• PubChem CID: 163092826
• Molecular Formula: C38H43N5O7
• Molecular Weight: 681.79 g/mol
• Exact Mass: 681.32
• IUPAC Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide
• SMILES: CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc(C(=O)c2nccn2C)cc1
• InChI: InChI=1S/C38H43N5O7/c1-8-21(2)33(38(47)41-25-12-9-23(10-13-25)34(46)37-39-17-18-43(37)4)42-29-16-14-26-27(20-30(29)45)28(40-22(3)44)15-11-24-19-31(48-5)35(49-6)36(50-7)32(24)26/h9-10,12-14,16-21,28,33H,8,11,15H2,1-7H3,(H,40,44)(H,41,47)(H,42,45)
• InChIKey: UHCHCRNWDQPBAG-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 149.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.79
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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]-3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide?

The IUPAC name of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide (CID 163092826) is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide.

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]-3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide?

The canonical SMILES for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide is CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc(C(=O)c2nccn2C)cc1.

What is the InChIKey of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide?

The InChIKey is UHCHCRNWDQPBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N5O7/c1-8-21(2)33(38(47)41-25-12-9-23(10-13-25)34(46)37-39-17-18-43(37)4)42-29-16-14-26-27(20-30(29)45)28(40-22(3)44)15-11-24-19-31(48-5)35(49-6)36(50-7)32(24)26/h9-10,12-14,16-21,28,33H,8,11,15H2,1-7H3,(H,40,44)(H,41,47)(H,42,45).

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]-3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide?

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide has a molecular weight of 681.79 g/mol, XLogP of 5.29, 12 rotatable bonds, 3 hydrogen bond donors, and 10 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]-3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide is sourced from PubChem (CID 163092826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).