ethyl 1-benzyl-4-[benzyl(pyridin-2-yl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate

C29H29N3O3 — CID 43954525

IUPACethyl 1-benzyl-4-[benzyl(pyridin-2-yl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)N(Cc2ccccc2)c2ccccn2)c(C)n1Cc1ccccc1
InChIInChI=1S/C29H29N3O3/c1-4-35-29(34)27-21(2)26(22(3)31(27)19-23-13-7-5-8-14-23)28(33)32(25-17-11-12-18-30-25)20-24-15-9-6-10-16-24/h5-18H,4,19-20H2,1-3H3
InChIKeyHLOUNKDZVOCAAY-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.57
Rot. Bonds8

About ethyl 1-benzyl-4-[benzyl(pyridin-2-yl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate

ethyl 1-benzyl-4-[benzyl(pyridin-2-yl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 43954525) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is ethyl 1-benzyl-4-[benzyl(pyridin-2-yl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-[benzyl(pyridin-2-yl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate
PubChem CID43954525
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Nameethyl 1-benzyl-4-[benzyl(pyridin-2-yl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)N(Cc2ccccc2)c2ccccn2)c(C)n1Cc1ccccc1
InChIInChI=1S/C29H29N3O3/c1-4-35-29(34)27-21(2)26(22(3)31(27)19-23-13-7-5-8-14-23)28(33)32(25-17-11-12-18-30-25)20-24-15-9-6-10-16-24/h5-18H,4,19-20H2,1-3H3
InChIKeyHLOUNKDZVOCAAY-UHFFFAOYSA-N
XLogP5.57
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-[benzyl(pyridin-2-yl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-[benzyl(pyridin-2-yl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate (CID 43954525) is ethyl 1-benzyl-4-[benzyl(pyridin-2-yl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-[benzyl(pyridin-2-yl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-[benzyl(pyridin-2-yl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)N(Cc2ccccc2)c2ccccn2)c(C)n1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-4-[benzyl(pyridin-2-yl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is HLOUNKDZVOCAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-4-35-29(34)27-21(2)26(22(3)31(27)19-23-13-7-5-8-14-23)28(33)32(25-17-11-12-18-30-25)20-24-15-9-6-10-16-24/h5-18H,4,19-20H2,1-3H3.
What are the key properties of ethyl 1-benzyl-4-[benzyl(pyridin-2-yl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate?
ethyl 1-benzyl-4-[benzyl(pyridin-2-yl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-[benzyl(pyridin-2-yl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 43954525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).