methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(3-methoxycarbonylbenzoyl)amino]carbamoyl]benzoate

C24H23N3O6 — CID 90154561

IUPACmethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(3-methoxycarbonylbenzoyl)amino]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NNC(=O)c2ccc(C(=O)OC)c(-n3c(C)ccc3C)c2)c1
InChIInChI=1S/C24H23N3O6/c1-14-8-9-15(2)27(14)20-13-17(10-11-19(20)24(31)33-4)22(29)26-25-21(28)16-6-5-7-18(12-16)23(30)32-3/h5-13H,1-4H3,(H,25,28)(H,26,29)
InChIKeyTVRHJHQOSDQITO-UHFFFAOYSA-N
MW449.46 g/mol
LogP2.74
Rot. Bonds5

About methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(3-methoxycarbonylbenzoyl)amino]carbamoyl]benzoate

methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(3-methoxycarbonylbenzoyl)amino]carbamoyl]benzoate (PubChem CID 90154561) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(3-methoxycarbonylbenzoyl)amino]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(3-methoxycarbonylbenzoyl)amino]carbamoyl]benzoate
PubChem CID90154561
Molecular FormulaC24H23N3O6
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Namemethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(3-methoxycarbonylbenzoyl)amino]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NNC(=O)c2ccc(C(=O)OC)c(-n3c(C)ccc3C)c2)c1
InChIInChI=1S/C24H23N3O6/c1-14-8-9-15(2)27(14)20-13-17(10-11-19(20)24(31)33-4)22(29)26-25-21(28)16-6-5-7-18(12-16)23(30)32-3/h5-13H,1-4H3,(H,25,28)(H,26,29)
InChIKeyTVRHJHQOSDQITO-UHFFFAOYSA-N
XLogP2.74
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(3-methoxycarbonylbenzoyl)amino]carbamoyl]benzoate?
The IUPAC name of methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(3-methoxycarbonylbenzoyl)amino]carbamoyl]benzoate (CID 90154561) is methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(3-methoxycarbonylbenzoyl)amino]carbamoyl]benzoate.
What is the SMILES notation for methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(3-methoxycarbonylbenzoyl)amino]carbamoyl]benzoate?
The canonical SMILES for methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(3-methoxycarbonylbenzoyl)amino]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)NNC(=O)c2ccc(C(=O)OC)c(-n3c(C)ccc3C)c2)c1.
What is the InChIKey of methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(3-methoxycarbonylbenzoyl)amino]carbamoyl]benzoate?
The InChIKey is TVRHJHQOSDQITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6/c1-14-8-9-15(2)27(14)20-13-17(10-11-19(20)24(31)33-4)22(29)26-25-21(28)16-6-5-7-18(12-16)23(30)32-3/h5-13H,1-4H3,(H,25,28)(H,26,29).
What are the key properties of methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(3-methoxycarbonylbenzoyl)amino]carbamoyl]benzoate?
methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(3-methoxycarbonylbenzoyl)amino]carbamoyl]benzoate has a molecular weight of 449.46 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(3-methoxycarbonylbenzoyl)amino]carbamoyl]benzoate is sourced from PubChem (CID 90154561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).