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

C21H26N2O7 — CID 7616715

IUPACethyl 4-(2,5-dimethoxyphenyl)-5-[2-[[(2S)-2-hydroxypropyl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)NC[C@H](C)O)c1-c1cc(OC)ccc1OC
InChIInChI=1S/C21H26N2O7/c1-6-30-21(27)16-12(3)23-18(19(25)20(26)22-10-11(2)24)17(16)14-9-13(28-4)7-8-15(14)29-5/h7-9,11,23-24H,6,10H2,1-5H3,(H,22,26)/t11-/m0/s1
InChIKeyORUWNMIVLXEYRV-NSHDSACASA-N
MW418.45 g/mol
LogP1.86
Rot. Bonds9

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

ethyl 4-(2,5-dimethoxyphenyl)-5-[2-[[(2S)-2-hydroxypropyl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 7616715) has the molecular formula C21H26N2O7 and a molecular weight of 418.45 g/mol. Its IUPAC name is ethyl 4-(2,5-dimethoxyphenyl)-5-[2-[[(2S)-2-hydroxypropyl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,5-dimethoxyphenyl)-5-[2-[[(2S)-2-hydroxypropyl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID7616715
Molecular FormulaC21H26N2O7
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Nameethyl 4-(2,5-dimethoxyphenyl)-5-[2-[[(2S)-2-hydroxypropyl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)NC[C@H](C)O)c1-c1cc(OC)ccc1OC
InChIInChI=1S/C21H26N2O7/c1-6-30-21(27)16-12(3)23-18(19(25)20(26)22-10-11(2)24)17(16)14-9-13(28-4)7-8-15(14)29-5/h7-9,11,23-24H,6,10H2,1-5H3,(H,22,26)/t11-/m0/s1
InChIKeyORUWNMIVLXEYRV-NSHDSACASA-N
XLogP1.86
TPSA126.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-[2-oxo-2-(propylamino)acetyl]-1H-pyrrole-3-carboxylate
CID 7616703
ethyl 4-(2,4-dimethoxyphenyl)-2-methyl-5-[2-(2-methylpropylamino)-2-oxoacetyl]-1H-pyrrole-3-carboxylate
CID 7597469
ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7597471
ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-4-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616728
ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616658
ethyl 4-(4-methoxyphenyl)-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 7616664
ethyl 5-[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616451
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
2-O-[(2,5-dimethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8572870
ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616544
ethyl 4-(2-fluorophenyl)-5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 7616551
ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616316

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,5-dimethoxyphenyl)-5-[2-[[(2S)-2-hydroxypropyl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(2,5-dimethoxyphenyl)-5-[2-[[(2S)-2-hydroxypropyl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate (CID 7616715) is ethyl 4-(2,5-dimethoxyphenyl)-5-[2-[[(2S)-2-hydroxypropyl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,5-dimethoxyphenyl)-5-[2-[[(2S)-2-hydroxypropyl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(2,5-dimethoxyphenyl)-5-[2-[[(2S)-2-hydroxypropyl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)NC[C@H](C)O)c1-c1cc(OC)ccc1OC.
What is the InChIKey of ethyl 4-(2,5-dimethoxyphenyl)-5-[2-[[(2S)-2-hydroxypropyl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is ORUWNMIVLXEYRV-NSHDSACASA-N. The full InChI is InChI=1S/C21H26N2O7/c1-6-30-21(27)16-12(3)23-18(19(25)20(26)22-10-11(2)24)17(16)14-9-13(28-4)7-8-15(14)29-5/h7-9,11,23-24H,6,10H2,1-5H3,(H,22,26)/t11-/m0/s1.
What are the key properties of ethyl 4-(2,5-dimethoxyphenyl)-5-[2-[[(2S)-2-hydroxypropyl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate?
ethyl 4-(2,5-dimethoxyphenyl)-5-[2-[[(2S)-2-hydroxypropyl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 1.86, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,5-dimethoxyphenyl)-5-[2-[[(2S)-2-hydroxypropyl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7616715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).