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

C39H49N5O6 — CID 125428631

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

6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(1H-benzimidazol-2-yl)pentyl]hexanamide (PubChem CID 125428631) has the molecular formula C39H49N5O6 and a molecular weight of 683.85 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-[5-(1H-benzimidazol-2-yl)pentyl]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-[5-(1H-benzimidazol-2-yl)pentyl]hexanamide
• PubChem CID: 125428631
• Molecular Formula: C39H49N5O6
• Molecular Weight: 683.85 g/mol
• Exact Mass: 683.37
• IUPAC Name: 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(1H-benzimidazol-2-yl)pentyl]hexanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCCCCCc3nc4ccccc4[nH]3)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C39H49N5O6/c1-25(45)42-29-19-17-26-23-34(48-2)38(49-3)39(50-4)37(26)27-18-20-32(33(46)24-28(27)29)40-21-11-6-8-16-36(47)41-22-12-5-7-15-35-43-30-13-9-10-14-31(30)44-35/h9-10,13-14,18,20,23-24,29H,5-8,11-12,15-17,19,21-22H2,1-4H3,(H,40,46)(H,41,47)(H,42,45)(H,43,44)/t29-/m0/s1
• InChIKey: RISJIOTXFSBJER-LJAQVGFWSA-N
• XLogP: 6.24
• TPSA: 143.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.85
LogP ≤ 5	6.24
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 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(1H-benzimidazol-2-yl)pentyl]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-[5-(1H-benzimidazol-2-yl)pentyl]hexanamide (CID 125428631) is 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(1H-benzimidazol-2-yl)pentyl]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-[5-(1H-benzimidazol-2-yl)pentyl]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-[5-(1H-benzimidazol-2-yl)pentyl]hexanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCCCCCc3nc4ccccc4[nH]3)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-[5-(1H-benzimidazol-2-yl)pentyl]hexanamide?

The InChIKey is RISJIOTXFSBJER-LJAQVGFWSA-N. The full InChI is InChI=1S/C39H49N5O6/c1-25(45)42-29-19-17-26-23-34(48-2)38(49-3)39(50-4)37(26)27-18-20-32(33(46)24-28(27)29)40-21-11-6-8-16-36(47)41-22-12-5-7-15-35-43-30-13-9-10-14-31(30)44-35/h9-10,13-14,18,20,23-24,29H,5-8,11-12,15-17,19,21-22H2,1-4H3,(H,40,46)(H,41,47)(H,42,45)(H,43,44)/t29-/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-[5-(1H-benzimidazol-2-yl)pentyl]hexanamide?

6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(1H-benzimidazol-2-yl)pentyl]hexanamide has a molecular weight of 683.85 g/mol, XLogP of 6.24, 17 rotatable bonds, 4 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-[5-(1H-benzimidazol-2-yl)pentyl]hexanamide is sourced from PubChem (CID 125428631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).