ethyl 4-[[(4-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methylcarbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C24H33N3O5 — CID 97044842

IUPACethyl 4-[[(4-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methylcarbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccc(OC)cc2)C(=O)NC[C@@H]2CCCO2)c1C
InChIInChI=1S/C24H33N3O5/c1-5-31-23(28)22-16(2)21(17(3)26-22)15-27(14-18-8-10-19(30-4)11-9-18)24(29)25-13-20-7-6-12-32-20/h8-11,20,26H,5-7,12-15H2,1-4H3,(H,25,29)/t20-/m0/s1
InChIKeyVCKLPQIGYRFNIV-FQEVSTJZSA-N
MW443.54 g/mol
LogP3.71
Rot. Bonds9

About ethyl 4-[[(4-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methylcarbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[[(4-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methylcarbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 97044842) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is ethyl 4-[[(4-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methylcarbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(4-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methylcarbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID97044842
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Nameethyl 4-[[(4-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methylcarbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccc(OC)cc2)C(=O)NC[C@@H]2CCCO2)c1C
InChIInChI=1S/C24H33N3O5/c1-5-31-23(28)22-16(2)21(17(3)26-22)15-27(14-18-8-10-19(30-4)11-9-18)24(29)25-13-20-7-6-12-32-20/h8-11,20,26H,5-7,12-15H2,1-4H3,(H,25,29)/t20-/m0/s1
InChIKeyVCKLPQIGYRFNIV-FQEVSTJZSA-N
XLogP3.71
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[(4-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methylcarbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 4-[[(4-methoxyphenyl)methyl-(2-methylpropylcarbamoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091801
ethyl 4-[[(4-methoxyphenyl)methyl-(propan-2-ylcarbamoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091797
ethyl 4-[[(4-ethoxybenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 92730247
ethyl 4-[[(3,5-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 22581986
ethyl 4-[[(2-cyclopentylacetyl)-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091573
ethyl 4-[[(4-fluorophenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091787
ethyl 4-[[(4-methoxyphenyl)methyl-[3-(4-methoxyphenyl)propanoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091565
ethyl 3,5-dimethyl-4-[[[(2R)-oxolan-2-yl]methyl-propanoylamino]methyl]-1H-pyrrole-2-carboxylate
CID 92502285
ethyl 4-[[(2,6-difluorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 22581999
ethyl 4-[[[2-(4-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091563
ethyl 4-[[(3-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 22581984
ethyl 4-[[(3-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 92502296

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methylcarbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[(4-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methylcarbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 97044842) is ethyl 4-[[(4-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methylcarbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[(4-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methylcarbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[(4-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methylcarbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CN(Cc2ccc(OC)cc2)C(=O)NC[C@@H]2CCCO2)c1C.
What is the InChIKey of ethyl 4-[[(4-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methylcarbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is VCKLPQIGYRFNIV-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-5-31-23(28)22-16(2)21(17(3)26-22)15-27(14-18-8-10-19(30-4)11-9-18)24(29)25-13-20-7-6-12-32-20/h8-11,20,26H,5-7,12-15H2,1-4H3,(H,25,29)/t20-/m0/s1.
What are the key properties of ethyl 4-[[(4-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methylcarbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[[(4-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methylcarbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 443.54 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methylcarbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 97044842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).