methyl 4-[2-[furan-2-ylmethyl(3-methylbutanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

C22H30N2O5 — CID 42677425

IUPACmethyl 4-[2-[furan-2-ylmethyl(3-methylbutanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C(=O)C(C)N(Cc2ccco2)C(=O)CC(C)C)c(C)n1C
InChIInChI=1S/C22H30N2O5/c1-13(2)11-18(25)24(12-17-9-8-10-29-17)16(5)21(26)19-14(3)20(22(27)28-7)23(6)15(19)4/h8-10,13,16H,11-12H2,1-7H3
InChIKeyDWENQRFRAVTJPE-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.67
Rot. Bonds8

About methyl 4-[2-[furan-2-ylmethyl(3-methylbutanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

methyl 4-[2-[furan-2-ylmethyl(3-methylbutanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 42677425) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is methyl 4-[2-[furan-2-ylmethyl(3-methylbutanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[furan-2-ylmethyl(3-methylbutanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID42677425
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Namemethyl 4-[2-[furan-2-ylmethyl(3-methylbutanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C(=O)C(C)N(Cc2ccco2)C(=O)CC(C)C)c(C)n1C
InChIInChI=1S/C22H30N2O5/c1-13(2)11-18(25)24(12-17-9-8-10-29-17)16(5)21(26)19-14(3)20(22(27)28-7)23(6)15(19)4/h8-10,13,16H,11-12H2,1-7H3
InChIKeyDWENQRFRAVTJPE-UHFFFAOYSA-N
XLogP3.67
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-[furan-2-carbonyl(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42675948
methyl 4-[2-[1,3-benzodioxole-5-carbonyl(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677434
methyl 4-[2-[furan-2-ylmethyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674372
ethyl 4-[(2S)-2-[(4-chlorobenzoyl)-(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93142356
methyl 4-[2-[benzoyl(furan-2-ylmethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679377
methyl 4-[2-[furan-2-carbonyl(methyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677625
methyl 4-[2-[furan-2-ylmethyl(propanoyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42675864
methyl 1,3,5-trimethyl-4-[2-[2-methylpropanoyl(2-methylpropyl)amino]propanoyl]pyrrole-2-carboxylate
CID 42677395
methyl 1,3,5-trimethyl-4-[(2R)-2-[3-methylbutyl(propanoyl)amino]propanoyl]pyrrole-2-carboxylate
CID 93144557
ethyl 4-[2-[benzoyl(furan-2-ylmethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674882
methyl 4-[(2S)-2-[acetyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144441
methyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 46130184

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[furan-2-ylmethyl(3-methylbutanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[furan-2-ylmethyl(3-methylbutanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 42677425) is methyl 4-[2-[furan-2-ylmethyl(3-methylbutanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[furan-2-ylmethyl(3-methylbutanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[furan-2-ylmethyl(3-methylbutanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is COC(=O)c1c(C)c(C(=O)C(C)N(Cc2ccco2)C(=O)CC(C)C)c(C)n1C.
What is the InChIKey of methyl 4-[2-[furan-2-ylmethyl(3-methylbutanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is DWENQRFRAVTJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-13(2)11-18(25)24(12-17-9-8-10-29-17)16(5)21(26)19-14(3)20(22(27)28-7)23(6)15(19)4/h8-10,13,16H,11-12H2,1-7H3.
What are the key properties of methyl 4-[2-[furan-2-ylmethyl(3-methylbutanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
methyl 4-[2-[furan-2-ylmethyl(3-methylbutanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[furan-2-ylmethyl(3-methylbutanoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42677425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).