dimethyl 2-[(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)amino]benzene-1,4-dicarboxylate

C27H28N2O7 — CID 43954610

IUPACdimethyl 2-[(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)amino]benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)c(C)n1Cc1ccccc1
InChIInChI=1S/C27H28N2O7/c1-6-36-27(33)23-16(2)22(17(3)29(23)15-18-10-8-7-9-11-18)24(30)28-21-14-19(25(31)34-4)12-13-20(21)26(32)35-5/h7-14H,6,15H2,1-5H3,(H,28,30)
InChIKeyFZPMCWHKJRLVPV-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.16
Rot. Bonds8

About dimethyl 2-[(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)amino]benzene-1,4-dicarboxylate

dimethyl 2-[(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)amino]benzene-1,4-dicarboxylate (PubChem CID 43954610) has the molecular formula C27H28N2O7 and a molecular weight of 492.53 g/mol. Its IUPAC name is dimethyl 2-[(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)amino]benzene-1,4-dicarboxylate
PubChem CID43954610
Molecular FormulaC27H28N2O7
Molecular Weight492.53 g/mol
Exact Mass492.19
IUPAC Namedimethyl 2-[(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)amino]benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)c(C)n1Cc1ccccc1
InChIInChI=1S/C27H28N2O7/c1-6-36-27(33)23-16(2)22(17(3)29(23)15-18-10-8-7-9-11-18)24(30)28-21-14-19(25(31)34-4)12-13-20(21)26(32)35-5/h7-14H,6,15H2,1-5H3,(H,28,30)
InChIKeyFZPMCWHKJRLVPV-UHFFFAOYSA-N
XLogP4.16
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-benzyl-4-[(2-ethoxyphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 43954555
ethyl 1-benzyl-4-[(4-bromo-2-methylphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 43954601
ethyl 1-benzyl-3,5-dimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954546
ethyl 1-benzyl-3,5-dimethyl-4-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954604
ethyl 1-benzyl-3,5-dimethyl-4-(3-phenylpropylcarbamoyl)pyrrole-2-carboxylate
CID 43954514
ethyl 1-benzyl-3,5-dimethyl-4-(prop-2-enylcarbamoyl)pyrrole-2-carboxylate
CID 20879138
ethyl 1-benzyl-4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 43954507
ethyl 1-benzyl-3,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954519
ethyl 4-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate
CID 43954465
methyl 1-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperidine-4-carboxylate
CID 43954454
2-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoic acid
CID 7209741
5-ethoxycarbonyl-1-[(3-fluorophenyl)methyl]-2,4-dimethylpyrrole-3-carboxylic acid
CID 82017904

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)amino]benzene-1,4-dicarboxylate (CID 43954610) is dimethyl 2-[(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)amino]benzene-1,4-dicarboxylate is CCOC(=O)c1c(C)c(C(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)c(C)n1Cc1ccccc1.
What is the InChIKey of dimethyl 2-[(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)amino]benzene-1,4-dicarboxylate?
The InChIKey is FZPMCWHKJRLVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O7/c1-6-36-27(33)23-16(2)22(17(3)29(23)15-18-10-8-7-9-11-18)24(30)28-21-14-19(25(31)34-4)12-13-20(21)26(32)35-5/h7-14H,6,15H2,1-5H3,(H,28,30).
What are the key properties of dimethyl 2-[(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)amino]benzene-1,4-dicarboxylate?
dimethyl 2-[(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)amino]benzene-1,4-dicarboxylate has a molecular weight of 492.53 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 43954610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).