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

C32H37N3O8 — CID 75492601

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

2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methoxyphenoxy)ethyl]acetamide (PubChem CID 75492601) has the molecular formula C32H37N3O8 and a molecular weight of 591.66 g/mol. Its IUPAC name is 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methoxyphenoxy)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methoxyphenoxy)ethyl]acetamide
• PubChem CID: 75492601
• Molecular Formula: C32H37N3O8
• Molecular Weight: 591.66 g/mol
• Exact Mass: 591.26
• IUPAC Name: 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methoxyphenoxy)ethyl]acetamide
• SMILES: COc1ccccc1OCCNC(=O)CNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2
• InChI: InChI=1S/C32H37N3O8/c1-19(36)35-23-12-10-20-16-28(40-3)31(41-4)32(42-5)30(20)21-11-13-24(25(37)17-22(21)23)34-18-29(38)33-14-15-43-27-9-7-6-8-26(27)39-2/h6-9,11,13,16-17,23H,10,12,14-15,18H2,1-5H3,(H,33,38)(H,34,37)(H,35,36)/t23-/m0/s1
• InChIKey: RJSNVKKJUNJSAK-QHCPKHFHSA-N
• XLogP: 3.48
• TPSA: 133.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.66
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methoxyphenoxy)ethyl]acetamide (CID 75492601) is 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methoxyphenoxy)ethyl]acetamide.

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

The canonical SMILES for 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methoxyphenoxy)ethyl]acetamide is COc1ccccc1OCCNC(=O)CNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2.

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

The InChIKey is RJSNVKKJUNJSAK-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H37N3O8/c1-19(36)35-23-12-10-20-16-28(40-3)31(41-4)32(42-5)30(20)21-11-13-24(25(37)17-22(21)23)34-18-29(38)33-14-15-43-27-9-7-6-8-26(27)39-2/h6-9,11,13,16-17,23H,10,12,14-15,18H2,1-5H3,(H,33,38)(H,34,37)(H,35,36)/t23-/m0/s1.

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

2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methoxyphenoxy)ethyl]acetamide has a molecular weight of 591.66 g/mol, XLogP of 3.48, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methoxyphenoxy)ethyl]acetamide is sourced from PubChem (CID 75492601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).