ethyl 4-[2-[tert-butylcarbamoyl(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C22H30N4O4 — CID 42672280

IUPACethyl 4-[2-[tert-butylcarbamoyl(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN(Cc2ccncc2)C(=O)NC(C)(C)C)c1C
InChIInChI=1S/C22H30N4O4/c1-7-30-20(28)19-14(2)18(15(3)24-19)17(27)13-26(21(29)25-22(4,5)6)12-16-8-10-23-11-9-16/h8-11,24H,7,12-13H2,1-6H3,(H,25,29)
InChIKeyFTZHWQZCZAELLB-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.40
Rot. Bonds7

About ethyl 4-[2-[tert-butylcarbamoyl(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[2-[tert-butylcarbamoyl(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 42672280) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is ethyl 4-[2-[tert-butylcarbamoyl(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[tert-butylcarbamoyl(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID42672280
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Nameethyl 4-[2-[tert-butylcarbamoyl(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN(Cc2ccncc2)C(=O)NC(C)(C)C)c1C
InChIInChI=1S/C22H30N4O4/c1-7-30-20(28)19-14(2)18(15(3)24-19)17(27)13-26(21(29)25-22(4,5)6)12-16-8-10-23-11-9-16/h8-11,24H,7,12-13H2,1-6H3,(H,25,29)
InChIKeyFTZHWQZCZAELLB-UHFFFAOYSA-N
XLogP3.40
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3,5-dimethyl-4-[2-[propanoyl(pyridin-4-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42672823
ethyl 4-[2-[tert-butylcarbamoyl(cyclopropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42671151
ethyl 3,5-dimethyl-4-[2-[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42673800
ethyl 4-[2-[cyclopropanecarbonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42673809
ethyl 4-[benzyl(ethyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3516221
ethyl 4-[2-[furan-2-carbonyl(furan-2-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42821194
methyl 4-[2-[benzoyl(ethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672863
methyl 4-[2-[ethyl-(4-methylbenzoyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672864
ethyl 4-[2-[furan-2-carbonyl(propyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42670603
ethyl 4-[2-[benzoyl(furan-2-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42671101
ethyl 3,5-dimethyl-4-[2-[propan-2-yl(propan-2-ylcarbamoyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671150
ethyl 3,5-dimethyl-4-[2-[pyridin-4-ylmethyl(thiophene-2-carbonyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 42822633

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[tert-butylcarbamoyl(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[tert-butylcarbamoyl(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 42672280) is ethyl 4-[2-[tert-butylcarbamoyl(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[tert-butylcarbamoyl(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[tert-butylcarbamoyl(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)CN(Cc2ccncc2)C(=O)NC(C)(C)C)c1C.
What is the InChIKey of ethyl 4-[2-[tert-butylcarbamoyl(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is FTZHWQZCZAELLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-7-30-20(28)19-14(2)18(15(3)24-19)17(27)13-26(21(29)25-22(4,5)6)12-16-8-10-23-11-9-16/h8-11,24H,7,12-13H2,1-6H3,(H,25,29).
What are the key properties of ethyl 4-[2-[tert-butylcarbamoyl(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-[tert-butylcarbamoyl(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[tert-butylcarbamoyl(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42672280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).