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

C38H41N3O6 — CID 124864100

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

2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3,3-diphenylpropyl)acetamide (PubChem CID 124864100) has the molecular formula C38H41N3O6 and a molecular weight of 635.76 g/mol. Its IUPAC name is 2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3,3-diphenylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3,3-diphenylpropyl)acetamide
• PubChem CID: 124864100
• Molecular Formula: C38H41N3O6
• Molecular Weight: 635.76 g/mol
• Exact Mass: 635.30
• IUPAC Name: 2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3,3-diphenylpropyl)acetamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCCC(c3ccccc3)c3ccccc3)c(=O)cc1[C@H](NC(C)=O)CC2
• InChI: InChI=1S/C38H41N3O6/c1-24(42)41-31-17-15-27-21-34(45-2)37(46-3)38(47-4)36(27)29-16-18-32(33(43)22-30(29)31)40-23-35(44)39-20-19-28(25-11-7-5-8-12-25)26-13-9-6-10-14-26/h5-14,16,18,21-22,28,31H,15,17,19-20,23H2,1-4H3,(H,39,44)(H,40,43)(H,41,42)/t31-/m1/s1
• InChIKey: WNZCAYFOKXPRQU-WJOKGBTCSA-N
• XLogP: 5.61
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.76
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3,3-diphenylpropyl)acetamide (CID 124864100) is 2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3,3-diphenylpropyl)acetamide.

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

The canonical SMILES for 2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3,3-diphenylpropyl)acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCCC(c3ccccc3)c3ccccc3)c(=O)cc1[C@H](NC(C)=O)CC2.

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

The InChIKey is WNZCAYFOKXPRQU-WJOKGBTCSA-N. The full InChI is InChI=1S/C38H41N3O6/c1-24(42)41-31-17-15-27-21-34(45-2)37(46-3)38(47-4)36(27)29-16-18-32(33(43)22-30(29)31)40-23-35(44)39-20-19-28(25-11-7-5-8-12-25)26-13-9-6-10-14-26/h5-14,16,18,21-22,28,31H,15,17,19-20,23H2,1-4H3,(H,39,44)(H,40,43)(H,41,42)/t31-/m1/s1.

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

2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3,3-diphenylpropyl)acetamide has a molecular weight of 635.76 g/mol, XLogP of 5.61, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3,3-diphenylpropyl)acetamide is sourced from PubChem (CID 124864100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).