N-(4-acetamidophenyl)-4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanamide

C33H38N4O7 — CID 75491855

About N-(4-acetamidophenyl)-4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanamide

N-(4-acetamidophenyl)-4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanamide (PubChem CID 75491855) has the molecular formula C33H38N4O7 and a molecular weight of 602.69 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanamide.

Molecular Properties

• Compound Name: N-(4-acetamidophenyl)-4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanamide
• PubChem CID: 75491855
• Molecular Formula: C33H38N4O7
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.27
• IUPAC Name: N-(4-acetamidophenyl)-4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3ccc(NC(C)=O)cc3)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C33H38N4O7/c1-19(38)35-22-9-11-23(12-10-22)37-30(41)7-6-16-34-27-15-13-24-25(18-28(27)40)26(36-20(2)39)14-8-21-17-29(42-3)32(43-4)33(44-5)31(21)24/h9-13,15,17-18,26H,6-8,14,16H2,1-5H3,(H,34,40)(H,35,38)(H,36,39)(H,37,41)/t26-/m0/s1
• InChIKey: YBMURDXOXTZLGU-SANMLTNESA-N
• XLogP: 4.65
• TPSA: 144.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
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 N-(4-acetamidophenyl)-4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanamide?

The IUPAC name of N-(4-acetamidophenyl)-4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanamide (CID 75491855) is N-(4-acetamidophenyl)-4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanamide.

What is the SMILES notation for N-(4-acetamidophenyl)-4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanamide?

The canonical SMILES for N-(4-acetamidophenyl)-4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3ccc(NC(C)=O)cc3)c(=O)cc1[C@@H](NC(C)=O)CC2.

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

The InChIKey is YBMURDXOXTZLGU-SANMLTNESA-N. The full InChI is InChI=1S/C33H38N4O7/c1-19(38)35-22-9-11-23(12-10-22)37-30(41)7-6-16-34-27-15-13-24-25(18-28(27)40)26(36-20(2)39)14-8-21-17-29(42-3)32(43-4)33(44-5)31(21)24/h9-13,15,17-18,26H,6-8,14,16H2,1-5H3,(H,34,40)(H,35,38)(H,36,39)(H,37,41)/t26-/m0/s1.

What are the key properties of N-(4-acetamidophenyl)-4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanamide?

N-(4-acetamidophenyl)-4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanamide has a molecular weight of 602.69 g/mol, XLogP of 4.65, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetamidophenyl)-4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanamide is sourced from PubChem (CID 75491855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).