4-[4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]butanoylamino]butanoic acid

C29H37N3O8 — CID 163090470

About 4-[4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]butanoylamino]butanoic acid

4-[4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]butanoylamino]butanoic acid (PubChem CID 163090470) has the molecular formula C29H37N3O8 and a molecular weight of 555.63 g/mol. Its IUPAC name is 4-[4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]butanoylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]butanoylamino]butanoic acid
• PubChem CID: 163090470
• Molecular Formula: C29H37N3O8
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.26
• IUPAC Name: 4-[4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]butanoylamino]butanoic acid
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCCCC(=O)O)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C29H37N3O8/c1-17(33)32-21-11-9-18-15-24(38-2)28(39-3)29(40-4)27(18)19-10-12-22(23(34)16-20(19)21)30-13-5-7-25(35)31-14-6-8-26(36)37/h10,12,15-16,21H,5-9,11,13-14H2,1-4H3,(H,30,34)(H,31,35)(H,32,33)(H,36,37)
• InChIKey: AICNYQJAIVZQEK-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 152.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	3.04
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 4-[4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]butanoylamino]butanoic acid?

The IUPAC name of 4-[4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]butanoylamino]butanoic acid (CID 163090470) is 4-[4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]butanoylamino]butanoic acid.

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

The canonical SMILES for 4-[4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]butanoylamino]butanoic acid is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCCCC(=O)O)c(=O)cc1C(NC(C)=O)CC2.

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

The InChIKey is AICNYQJAIVZQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O8/c1-17(33)32-21-11-9-18-15-24(38-2)28(39-3)29(40-4)27(18)19-10-12-22(23(34)16-20(19)21)30-13-5-7-25(35)31-14-6-8-26(36)37/h10,12,15-16,21H,5-9,11,13-14H2,1-4H3,(H,30,34)(H,31,35)(H,32,33)(H,36,37).

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

4-[4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]butanoylamino]butanoic acid has a molecular weight of 555.63 g/mol, XLogP of 3.04, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]butanoylamino]butanoic acid is sourced from PubChem (CID 163090470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).