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

C32H39N3O7 — CID 75491520

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

6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(furan-2-ylmethyl)hexanamide (PubChem CID 75491520) has the molecular formula C32H39N3O7 and a molecular weight of 577.68 g/mol. Its IUPAC name is 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(furan-2-ylmethyl)hexanamide.

Molecular Properties

• Compound Name: 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(furan-2-ylmethyl)hexanamide
• PubChem CID: 75491520
• Molecular Formula: C32H39N3O7
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.28
• IUPAC Name: 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(furan-2-ylmethyl)hexanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCc3ccco3)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C32H39N3O7/c1-20(36)35-25-13-11-21-17-28(39-2)31(40-3)32(41-4)30(21)23-12-14-26(27(37)18-24(23)25)33-15-7-5-6-10-29(38)34-19-22-9-8-16-42-22/h8-9,12,14,16-18,25H,5-7,10-11,13,15,19H2,1-4H3,(H,33,37)(H,34,38)(H,35,36)/t25-/m0/s1
• InChIKey: PHYRYLLDPYGJIY-VWLOTQADSA-N
• XLogP: 4.74
• TPSA: 128.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(furan-2-ylmethyl)hexanamide (CID 75491520) is 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(furan-2-ylmethyl)hexanamide.

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

The canonical SMILES for 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(furan-2-ylmethyl)hexanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCc3ccco3)c(=O)cc1[C@@H](NC(C)=O)CC2.

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

The InChIKey is PHYRYLLDPYGJIY-VWLOTQADSA-N. The full InChI is InChI=1S/C32H39N3O7/c1-20(36)35-25-13-11-21-17-28(39-2)31(40-3)32(41-4)30(21)23-12-14-26(27(37)18-24(23)25)33-15-7-5-6-10-29(38)34-19-22-9-8-16-42-22/h8-9,12,14,16-18,25H,5-7,10-11,13,15,19H2,1-4H3,(H,33,37)(H,34,38)(H,35,36)/t25-/m0/s1.

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

6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(furan-2-ylmethyl)hexanamide has a molecular weight of 577.68 g/mol, XLogP of 4.74, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(furan-2-ylmethyl)hexanamide is sourced from PubChem (CID 75491520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).