methyl 1-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]cyclopentane-1-carboxylate

C24H25N3O6 — CID 122177426

IUPACmethyl 1-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc(NC(=O)C(=O)c3ccccc3NC(C)=O)cc2)CCCC1
InChIInChI=1S/C24H25N3O6/c1-15(28)25-19-8-4-3-7-18(19)20(29)22(31)26-17-11-9-16(10-12-17)21(30)27-24(23(32)33-2)13-5-6-14-24/h3-4,7-12H,5-6,13-14H2,1-2H3,(H,25,28)(H,26,31)(H,27,30)
InChIKeyCNKHGMWBOOTXSW-UHFFFAOYSA-N
MW451.48 g/mol
LogP2.68
Rot. Bonds7

About methyl 1-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]cyclopentane-1-carboxylate

methyl 1-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]cyclopentane-1-carboxylate (PubChem CID 122177426) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is methyl 1-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]cyclopentane-1-carboxylate
PubChem CID122177426
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Namemethyl 1-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc(NC(=O)C(=O)c3ccccc3NC(C)=O)cc2)CCCC1
InChIInChI=1S/C24H25N3O6/c1-15(28)25-19-8-4-3-7-18(19)20(29)22(31)26-17-11-9-16(10-12-17)21(30)27-24(23(32)33-2)13-5-6-14-24/h3-4,7-12H,5-6,13-14H2,1-2H3,(H,25,28)(H,26,31)(H,27,30)
InChIKeyCNKHGMWBOOTXSW-UHFFFAOYSA-N
XLogP2.68
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]cyclopentane-1-carboxylate (CID 122177426) is methyl 1-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]cyclopentane-1-carboxylate is COC(=O)C1(NC(=O)c2ccc(NC(=O)C(=O)c3ccccc3NC(C)=O)cc2)CCCC1.
What is the InChIKey of methyl 1-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]cyclopentane-1-carboxylate?
The InChIKey is CNKHGMWBOOTXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-15(28)25-19-8-4-3-7-18(19)20(29)22(31)26-17-11-9-16(10-12-17)21(30)27-24(23(32)33-2)13-5-6-14-24/h3-4,7-12H,5-6,13-14H2,1-2H3,(H,25,28)(H,26,31)(H,27,30).
What are the key properties of methyl 1-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]cyclopentane-1-carboxylate?
methyl 1-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]cyclopentane-1-carboxylate has a molecular weight of 451.48 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-[[2-(2-acetamidophenyl)-2-oxoacetyl]amino]benzoyl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 122177426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).