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

C30H36N4O6S — CID 75491236

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

4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)butanamide (PubChem CID 75491236) has the molecular formula C30H36N4O6S and a molecular weight of 580.71 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-(4,5-dimethyl-1,3-thiazol-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-(4,5-dimethyl-1,3-thiazol-2-yl)butanamide
• PubChem CID: 75491236
• Molecular Formula: C30H36N4O6S
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.24
• IUPAC Name: 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)butanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3nc(C)c(C)s3)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C30H36N4O6S/c1-16-17(2)41-30(32-16)34-26(37)8-7-13-31-23-12-10-20-21(15-24(23)36)22(33-18(3)35)11-9-19-14-25(38-4)28(39-5)29(40-6)27(19)20/h10,12,14-15,22H,7-9,11,13H2,1-6H3,(H,31,36)(H,33,35)(H,32,34,37)/t22-/m0/s1
• InChIKey: MTRQWRKOFLEZLX-QFIPXVFZSA-N
• XLogP: 4.77
• TPSA: 127.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	4.77
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 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4,5-dimethyl-1,3-thiazol-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-(4,5-dimethyl-1,3-thiazol-2-yl)butanamide (CID 75491236) is 4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4,5-dimethyl-1,3-thiazol-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-(4,5-dimethyl-1,3-thiazol-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-(4,5-dimethyl-1,3-thiazol-2-yl)butanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3nc(C)c(C)s3)c(=O)cc1[C@@H](NC(C)=O)CC2.

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-(4,5-dimethyl-1,3-thiazol-2-yl)butanamide?

The InChIKey is MTRQWRKOFLEZLX-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H36N4O6S/c1-16-17(2)41-30(32-16)34-26(37)8-7-13-31-23-12-10-20-21(15-24(23)36)22(33-18(3)35)11-9-19-14-25(38-4)28(39-5)29(40-6)27(19)20/h10,12,14-15,22H,7-9,11,13H2,1-6H3,(H,31,36)(H,33,35)(H,32,34,37)/t22-/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-(4,5-dimethyl-1,3-thiazol-2-yl)butanamide?

4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)butanamide has a molecular weight of 580.71 g/mol, XLogP of 4.77, 10 rotatable bonds, 3 hydrogen bond donors, and 9 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-(4,5-dimethyl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 75491236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).