methyl 4-[2-[benzoyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

C25H32N2O4 — CID 42677753

IUPACmethyl 4-[2-[benzoyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)CN(C(=O)c2ccccc2)C2CCCCC2)c(C)c1C(=O)OC
InChIInChI=1S/C25H32N2O4/c1-5-26-18(3)22(17(2)23(26)25(30)31-4)21(28)16-27(20-14-10-7-11-15-20)24(29)19-12-8-6-9-13-19/h6,8-9,12-13,20H,5,7,10-11,14-16H2,1-4H3
InChIKeyKSJLXANKZXOLTR-UHFFFAOYSA-N
MW424.54 g/mol
LogP4.57
Rot. Bonds7

About methyl 4-[2-[benzoyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

methyl 4-[2-[benzoyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 42677753) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is methyl 4-[2-[benzoyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[benzoyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
PubChem CID42677753
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Namemethyl 4-[2-[benzoyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)CN(C(=O)c2ccccc2)C2CCCCC2)c(C)c1C(=O)OC
InChIInChI=1S/C25H32N2O4/c1-5-26-18(3)22(17(2)23(26)25(30)31-4)21(28)16-27(20-14-10-7-11-15-20)24(29)19-12-8-6-9-13-19/h6,8-9,12-13,20H,5,7,10-11,14-16H2,1-4H3
InChIKeyKSJLXANKZXOLTR-UHFFFAOYSA-N
XLogP4.57
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[benzoyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[benzoyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (CID 42677753) is methyl 4-[2-[benzoyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[benzoyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[benzoyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is CCn1c(C)c(C(=O)CN(C(=O)c2ccccc2)C2CCCCC2)c(C)c1C(=O)OC.
What is the InChIKey of methyl 4-[2-[benzoyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is KSJLXANKZXOLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-5-26-18(3)22(17(2)23(26)25(30)31-4)21(28)16-27(20-14-10-7-11-15-20)24(29)19-12-8-6-9-13-19/h6,8-9,12-13,20H,5,7,10-11,14-16H2,1-4H3.
What are the key properties of methyl 4-[2-[benzoyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
methyl 4-[2-[benzoyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 424.54 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[benzoyl(cyclohexyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42677753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).