methyl 2,4-dimethyl-5-[(2S)-2-[2-[(3-methylbenzoyl)amino]acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate

C21H24N2O6 — CID 9363970

IUPACmethyl 2,4-dimethyl-5-[(2S)-2-[2-[(3-methylbenzoyl)amino]acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CNC(=O)c2cccc(C)c2)c1C
InChIInChI=1S/C21H24N2O6/c1-11-7-6-8-15(9-11)20(26)22-10-16(24)29-14(4)19(25)18-12(2)17(13(3)23-18)21(27)28-5/h6-9,14,23H,10H2,1-5H3,(H,22,26)/t14-/m0/s1
InChIKeyRJMCKZGMSJCWHZ-AWEZNQCLSA-N
MW400.43 g/mol
LogP2.27
Rot. Bonds7

About methyl 2,4-dimethyl-5-[(2S)-2-[2-[(3-methylbenzoyl)amino]acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[(2S)-2-[2-[(3-methylbenzoyl)amino]acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate (PubChem CID 9363970) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[(2S)-2-[2-[(3-methylbenzoyl)amino]acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[(2S)-2-[2-[(3-methylbenzoyl)amino]acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
PubChem CID9363970
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Namemethyl 2,4-dimethyl-5-[(2S)-2-[2-[(3-methylbenzoyl)amino]acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CNC(=O)c2cccc(C)c2)c1C
InChIInChI=1S/C21H24N2O6/c1-11-7-6-8-15(9-11)20(26)22-10-16(24)29-14(4)19(25)18-12(2)17(13(3)23-18)21(27)28-5/h6-9,14,23H,10H2,1-5H3,(H,22,26)/t14-/m0/s1
InChIKeyRJMCKZGMSJCWHZ-AWEZNQCLSA-N
XLogP2.27
TPSA114.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2,4-dimethyl-5-[(2S)-2-[2-[(3-methylbenzoyl)amino]acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 5-[2-[2-[(3-methoxybenzoyl)amino]acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55320651
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
CID 46610548
methyl 5-[(2R)-2-[2-(furan-2-carbonylamino)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7880040
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 46610302
methyl 5-[(2R)-2-(3,5-dimethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8536159
methyl 5-[(2R)-2-(3-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7986107
methyl 5-[(2S)-2-(3-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7986108
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate
CID 8749569
methyl 5-[(2S)-2-[2-(2,4-dimethylphenyl)sulfanylacetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7354797
4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506521
methyl 5-[(2R)-2-[(2S)-2-benzamidopropanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7571973
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882408

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[(2S)-2-[2-[(3-methylbenzoyl)amino]acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[(2S)-2-[2-[(3-methylbenzoyl)amino]acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate (CID 9363970) is methyl 2,4-dimethyl-5-[(2S)-2-[2-[(3-methylbenzoyl)amino]acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[(2S)-2-[2-[(3-methylbenzoyl)amino]acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[(2S)-2-[2-[(3-methylbenzoyl)amino]acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CNC(=O)c2cccc(C)c2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[(2S)-2-[2-[(3-methylbenzoyl)amino]acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is RJMCKZGMSJCWHZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-11-7-6-8-15(9-11)20(26)22-10-16(24)29-14(4)19(25)18-12(2)17(13(3)23-18)21(27)28-5/h6-9,14,23H,10H2,1-5H3,(H,22,26)/t14-/m0/s1.
What are the key properties of methyl 2,4-dimethyl-5-[(2S)-2-[2-[(3-methylbenzoyl)amino]acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[(2S)-2-[2-[(3-methylbenzoyl)amino]acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 400.43 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[(2S)-2-[2-[(3-methylbenzoyl)amino]acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 9363970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).