ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylbenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate

C27H31N3O4 — CID 93141776

IUPACethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylbenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)[C@@H](C)N(CCc2ccccn2)C(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C27H31N3O4/c1-6-34-27(33)24-18(3)23(19(4)29-24)25(31)20(5)30(16-14-22-9-7-8-15-28-22)26(32)21-12-10-17(2)11-13-21/h7-13,15,20,29H,6,14,16H2,1-5H3/t20-/m1/s1
InChIKeySKPYGDAYMDSJFF-HXUWFJFHSA-N
MW461.56 g/mol
LogP4.47
Rot. Bonds9

About ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylbenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylbenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate (PubChem CID 93141776) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylbenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylbenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
PubChem CID93141776
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Nameethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylbenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)[C@@H](C)N(CCc2ccccn2)C(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C27H31N3O4/c1-6-34-27(33)24-18(3)23(19(4)29-24)25(31)20(5)30(16-14-22-9-7-8-15-28-22)26(32)21-12-10-17(2)11-13-21/h7-13,15,20,29H,6,14,16H2,1-5H3/t20-/m1/s1
InChIKeySKPYGDAYMDSJFF-HXUWFJFHSA-N
XLogP4.47
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylbenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[(2S)-2-[benzoyl(2-pyridin-2-ylethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141775
ethyl 4-[(2S)-2-[(4-methoxybenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141769
ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylbenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 93141866
ethyl 4-[(2S)-2-[acetyl(2-pyridin-2-ylethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141761
ethyl 4-[(2R)-2-[(4-fluorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141850
ethyl 3,5-dimethyl-4-[(2R)-2-[2-methylpropanoyl(pyridin-2-ylmethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 93141854
ethyl 4-[(2R)-2-[(2-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141858
ethyl 4-[2-[cyclopropanecarbonyl(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674780
methyl 4-[2-[(4-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42675024
ethyl 4-[2-[(4-fluorobenzoyl)-(2-methylpropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674390
ethyl 4-[2-[(4-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674426
ethyl 4-[2-[(4-methoxybenzoyl)-(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674413

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylbenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylbenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate (CID 93141776) is ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylbenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylbenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylbenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)[C@@H](C)N(CCc2ccccn2)C(=O)c2ccc(C)cc2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylbenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is SKPYGDAYMDSJFF-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-6-34-27(33)24-18(3)23(19(4)29-24)25(31)20(5)30(16-14-22-9-7-8-15-28-22)26(32)21-12-10-17(2)11-13-21/h7-13,15,20,29H,6,14,16H2,1-5H3/t20-/m1/s1.
What are the key properties of ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylbenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylbenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[(2R)-2-[(4-methylbenzoyl)-(2-pyridin-2-ylethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 93141776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).