ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate

C22H28N2O6 — CID 7597471

IUPACethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N[C@@H](C)CC)c1-c1ccc(OC)cc1OC
InChIInChI=1S/C22H28N2O6/c1-7-12(3)23-21(26)20(25)19-18(17(13(4)24-19)22(27)30-8-2)15-10-9-14(28-5)11-16(15)29-6/h9-12,24H,7-8H2,1-6H3,(H,23,26)/t12-/m0/s1
InChIKeyDXXOWYIVNFSNSU-LBPRGKRZSA-N
MW416.47 g/mol
LogP3.28
Rot. Bonds9

About ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 7597471) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID7597471
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Nameethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N[C@@H](C)CC)c1-c1ccc(OC)cc1OC
InChIInChI=1S/C22H28N2O6/c1-7-12(3)23-21(26)20(25)19-18(17(13(4)24-19)22(27)30-8-2)15-10-9-14(28-5)11-16(15)29-6/h9-12,24H,7-8H2,1-6H3,(H,23,26)/t12-/m0/s1
InChIKeyDXXOWYIVNFSNSU-LBPRGKRZSA-N
XLogP3.28
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(2,4-dimethoxyphenyl)-2-methyl-5-[2-(2-methylpropylamino)-2-oxoacetyl]-1H-pyrrole-3-carboxylate
CID 7597469
ethyl 4-(2,5-dimethoxyphenyl)-5-[2-[[(2S)-2-hydroxypropyl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 7616715
ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616544
ethyl 4-(4-methoxyphenyl)-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 7616664
ethyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-[2-oxo-2-(propylamino)acetyl]-1H-pyrrole-3-carboxylate
CID 7616703
ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616658
N-butan-2-yl-2-(2,5-dimethoxyphenyl)-2-oxoacetamide
CID 112510921
ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-4-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616728
2-O-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 41023044
4-O-[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2638962
2-O-[(2,5-dimethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8572870
ethyl 5-[2-[butyl(ethyl)amino]-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616620

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate (CID 7597471) is ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N[C@@H](C)CC)c1-c1ccc(OC)cc1OC.
What is the InChIKey of ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is DXXOWYIVNFSNSU-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-7-12(3)23-21(26)20(25)19-18(17(13(4)24-19)22(27)30-8-2)15-10-9-14(28-5)11-16(15)29-6/h9-12,24H,7-8H2,1-6H3,(H,23,26)/t12-/m0/s1.
What are the key properties of ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 416.47 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7597471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).