2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]-3-methylpentanamide

C35H41N7O7 — CID 163083985

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

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]-3-methylpentanamide (PubChem CID 163083985) has the molecular formula C35H41N7O7 and a molecular weight of 671.76 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-[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]-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-[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]-3-methylpentanamide
• PubChem CID: 163083985
• Molecular Formula: C35H41N7O7
• Molecular Weight: 671.76 g/mol
• Exact Mass: 671.31
• IUPAC Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]-3-methylpentanamide
• SMILES: CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc(OC)c(-c2nn[nH]n2)c1
• InChI: InChI=1S/C35H41N7O7/c1-8-18(2)31(35(45)37-21-10-14-28(46-4)24(16-21)34-39-41-42-40-34)38-26-13-11-22-23(17-27(26)44)25(36-19(3)43)12-9-20-15-29(47-5)32(48-6)33(49-7)30(20)22/h10-11,13-18,25,31H,8-9,12H2,1-7H3,(H,36,43)(H,37,45)(H,38,44)(H,39,40,41,42)
• InChIKey: GNXCUJWFPCLRPP-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 178.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.76
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]-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-[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]-3-methylpentanamide (CID 163083985) is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]-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-[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]-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-[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]-3-methylpentanamide is CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc(OC)c(-c2nn[nH]n2)c1.

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-[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]-3-methylpentanamide?

The InChIKey is GNXCUJWFPCLRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N7O7/c1-8-18(2)31(35(45)37-21-10-14-28(46-4)24(16-21)34-39-41-42-40-34)38-26-13-11-22-23(17-27(26)44)25(36-19(3)43)12-9-20-15-29(47-5)32(48-6)33(49-7)30(20)22/h10-11,13-18,25,31H,8-9,12H2,1-7H3,(H,36,43)(H,37,45)(H,38,44)(H,39,40,41,42).

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-[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]-3-methylpentanamide?

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]-3-methylpentanamide has a molecular weight of 671.76 g/mol, XLogP of 4.52, 12 rotatable bonds, 4 hydrogen bond donors, and 11 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-[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]-3-methylpentanamide is sourced from PubChem (CID 163083985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).