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

C29H39N3O6 — CID 97489230

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

4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 97489230) has the molecular formula C29H39N3O6 and a molecular weight of 525.65 g/mol. Its IUPAC name is 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(2S)-butan-2-yl]butanamide
• PubChem CID: 97489230
• Molecular Formula: C29H39N3O6
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.28
• IUPAC Name: 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(2S)-butan-2-yl]butanamide
• SMILES: CC[C@H](C)NC(=O)CCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2
• InChI: InChI=1S/C29H39N3O6/c1-7-17(2)31-26(35)9-8-14-30-23-13-11-20-21(16-24(23)34)22(32-18(3)33)12-10-19-15-25(36-4)28(37-5)29(38-6)27(19)20/h11,13,15-17,22H,7-10,12,14H2,1-6H3,(H,30,34)(H,31,35)(H,32,33)/t17-,22-/m0/s1
• InChIKey: OYHHJCJXTQZYCI-JTSKRJEESA-N
• XLogP: 3.97
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(2S)-butan-2-yl]butanamide (CID 97489230) is 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(2S)-butan-2-yl]butanamide.

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

The canonical SMILES for 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(2S)-butan-2-yl]butanamide is CC[C@H](C)NC(=O)CCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2.

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

The InChIKey is OYHHJCJXTQZYCI-JTSKRJEESA-N. The full InChI is InChI=1S/C29H39N3O6/c1-7-17(2)31-26(35)9-8-14-30-23-13-11-20-21(16-24(23)34)22(32-18(3)33)12-10-19-15-25(36-4)28(37-5)29(38-6)27(19)20/h11,13,15-17,22H,7-10,12,14H2,1-6H3,(H,30,34)(H,31,35)(H,32,33)/t17-,22-/m0/s1.

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

4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 525.65 g/mol, XLogP of 3.97, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 97489230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).