methyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate

C23H29ClN2O4 — CID 42677021

IUPACmethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C(=O)CN(CCC(C)C)C(=O)c2ccc(Cl)cc2)c(C)n1C
InChIInChI=1S/C23H29ClN2O4/c1-14(2)11-12-26(22(28)17-7-9-18(24)10-8-17)13-19(27)20-15(3)21(23(29)30-6)25(5)16(20)4/h7-10,14H,11-13H2,1-6H3
InChIKeyDEYWCZRCQCJZFY-UHFFFAOYSA-N
MW432.95 g/mol
LogP4.45
Rot. Bonds8

About methyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate

methyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 42677021) has the molecular formula C23H29ClN2O4 and a molecular weight of 432.95 g/mol. Its IUPAC name is methyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID42677021
Molecular FormulaC23H29ClN2O4
Molecular Weight432.95 g/mol
Exact Mass432.18
IUPAC Namemethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C(=O)CN(CCC(C)C)C(=O)c2ccc(Cl)cc2)c(C)n1C
InChIInChI=1S/C23H29ClN2O4/c1-14(2)11-12-26(22(28)17-7-9-18(24)10-8-17)13-19(27)20-15(3)21(23(29)30-6)25(5)16(20)4/h7-10,14H,11-13H2,1-6H3
InChIKeyDEYWCZRCQCJZFY-UHFFFAOYSA-N
XLogP4.45
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 42677021) is methyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is COC(=O)c1c(C)c(C(=O)CN(CCC(C)C)C(=O)c2ccc(Cl)cc2)c(C)n1C.
What is the InChIKey of methyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is DEYWCZRCQCJZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O4/c1-14(2)11-12-26(22(28)17-7-9-18(24)10-8-17)13-19(27)20-15(3)21(23(29)30-6)25(5)16(20)4/h7-10,14H,11-13H2,1-6H3.
What are the key properties of methyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
methyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 432.95 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42677021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).