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

C34H38N4O6S — CID 126417463

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

6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,3-benzothiazol-2-yl)hexanamide (PubChem CID 126417463) has the molecular formula C34H38N4O6S and a molecular weight of 630.77 g/mol. Its IUPAC name is 6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,3-benzothiazol-2-yl)hexanamide.

Molecular Properties

• Compound Name: 6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,3-benzothiazol-2-yl)hexanamide
• PubChem CID: 126417463
• Molecular Formula: C34H38N4O6S
• Molecular Weight: 630.77 g/mol
• Exact Mass: 630.25
• IUPAC Name: 6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,3-benzothiazol-2-yl)hexanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3nc4ccccc4s3)c(=O)cc1[C@H](NC(C)=O)CC2
• InChI: InChI=1S/C34H38N4O6S/c1-20(39)36-24-15-13-21-18-28(42-2)32(43-3)33(44-4)31(21)22-14-16-25(27(40)19-23(22)24)35-17-9-5-6-12-30(41)38-34-37-26-10-7-8-11-29(26)45-34/h7-8,10-11,14,16,18-19,24H,5-6,9,12-13,15,17H2,1-4H3,(H,35,40)(H,36,39)(H,37,38,41)/t24-/m1/s1
• InChIKey: DDVPJPJYDFJEJC-XMMPIXPASA-N
• XLogP: 6.08
• TPSA: 127.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.77
LogP ≤ 5	6.08
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 6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,3-benzothiazol-2-yl)hexanamide?

The IUPAC name of 6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,3-benzothiazol-2-yl)hexanamide (CID 126417463) is 6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,3-benzothiazol-2-yl)hexanamide.

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

The canonical SMILES for 6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,3-benzothiazol-2-yl)hexanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3nc4ccccc4s3)c(=O)cc1[C@H](NC(C)=O)CC2.

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

The InChIKey is DDVPJPJYDFJEJC-XMMPIXPASA-N. The full InChI is InChI=1S/C34H38N4O6S/c1-20(39)36-24-15-13-21-18-28(42-2)32(43-3)33(44-4)31(21)22-14-16-25(27(40)19-23(22)24)35-17-9-5-6-12-30(41)38-34-37-26-10-7-8-11-29(26)45-34/h7-8,10-11,14,16,18-19,24H,5-6,9,12-13,15,17H2,1-4H3,(H,35,40)(H,36,39)(H,37,38,41)/t24-/m1/s1.

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

6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,3-benzothiazol-2-yl)hexanamide has a molecular weight of 630.77 g/mol, XLogP of 6.08, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,3-benzothiazol-2-yl)hexanamide is sourced from PubChem (CID 126417463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).