methyl 2-[6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]hexanoylamino]-3-phenylpropanoate

C37H45N3O8 — CID 162996766

About methyl 2-[6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]hexanoylamino]-3-phenylpropanoate

methyl 2-[6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]hexanoylamino]-3-phenylpropanoate (PubChem CID 162996766) has the molecular formula C37H45N3O8 and a molecular weight of 659.78 g/mol. Its IUPAC name is methyl 2-[6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]hexanoylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]hexanoylamino]-3-phenylpropanoate
• PubChem CID: 162996766
• Molecular Formula: C37H45N3O8
• Molecular Weight: 659.78 g/mol
• Exact Mass: 659.32
• IUPAC Name: methyl 2-[6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]hexanoylamino]-3-phenylpropanoate
• SMILES: COC(=O)C(Cc1ccccc1)NC(=O)CCCCCNc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2
• InChI: InChI=1S/C37H45N3O8/c1-23(41)39-28-17-15-25-21-32(45-2)35(46-3)36(47-4)34(25)26-16-18-29(31(42)22-27(26)28)38-19-11-7-10-14-33(43)40-30(37(44)48-5)20-24-12-8-6-9-13-24/h6,8-9,12-13,16,18,21-22,28,30H,7,10-11,14-15,17,19-20H2,1-5H3,(H,38,42)(H,39,41)(H,40,43)
• InChIKey: GVXVKHFCRNLZEK-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 141.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.78
LogP ≤ 5	4.74
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 methyl 2-[6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]hexanoylamino]-3-phenylpropanoate?

The IUPAC name of methyl 2-[6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]hexanoylamino]-3-phenylpropanoate (CID 162996766) is methyl 2-[6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]hexanoylamino]-3-phenylpropanoate.

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

The canonical SMILES for methyl 2-[6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]hexanoylamino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)CCCCCNc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2.

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

The InChIKey is GVXVKHFCRNLZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N3O8/c1-23(41)39-28-17-15-25-21-32(45-2)35(46-3)36(47-4)34(25)26-16-18-29(31(42)22-27(26)28)38-19-11-7-10-14-33(43)40-30(37(44)48-5)20-24-12-8-6-9-13-24/h6,8-9,12-13,16,18,21-22,28,30H,7,10-11,14-15,17,19-20H2,1-5H3,(H,38,42)(H,39,41)(H,40,43).

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

methyl 2-[6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]hexanoylamino]-3-phenylpropanoate has a molecular weight of 659.78 g/mol, XLogP of 4.74, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]hexanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 162996766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).