dimethyl 2-benzoyl-1-[di(propan-2-yl)amino]-5-oxo-2-phenylpyrrole-3,4-dicarboxylate

C27H30N2O6 — CID 101201089

IUPACdimethyl 2-benzoyl-1-[di(propan-2-yl)amino]-5-oxo-2-phenylpyrrole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)c2ccccc2)(c2ccccc2)N(N(C(C)C)C(C)C)C1=O
InChIInChI=1S/C27H30N2O6/c1-17(2)28(18(3)4)29-24(31)21(25(32)34-5)22(26(33)35-6)27(29,20-15-11-8-12-16-20)23(30)19-13-9-7-10-14-19/h7-18H,1-6H3
InChIKeyXXLPRTYBFDCMPV-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.28
Rot. Bonds8

About dimethyl 2-benzoyl-1-[di(propan-2-yl)amino]-5-oxo-2-phenylpyrrole-3,4-dicarboxylate

dimethyl 2-benzoyl-1-[di(propan-2-yl)amino]-5-oxo-2-phenylpyrrole-3,4-dicarboxylate (PubChem CID 101201089) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is dimethyl 2-benzoyl-1-[di(propan-2-yl)amino]-5-oxo-2-phenylpyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-benzoyl-1-[di(propan-2-yl)amino]-5-oxo-2-phenylpyrrole-3,4-dicarboxylate
PubChem CID101201089
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Namedimethyl 2-benzoyl-1-[di(propan-2-yl)amino]-5-oxo-2-phenylpyrrole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)c2ccccc2)(c2ccccc2)N(N(C(C)C)C(C)C)C1=O
InChIInChI=1S/C27H30N2O6/c1-17(2)28(18(3)4)29-24(31)21(25(32)34-5)22(26(33)35-6)27(29,20-15-11-8-12-16-20)23(30)19-13-9-7-10-14-19/h7-18H,1-6H3
InChIKeyXXLPRTYBFDCMPV-UHFFFAOYSA-N
XLogP3.28
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-(2-(benzoylamino)-3-phenylpropanoyl)-1-cyclopentene-1-carboxylate
CID 366837
dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-phenyl-2H-pyrrole-3,4-dicarboxylate
CID 12060406
dimethyl 1-[di(propan-2-yl)amino]-2-(4-methylphenyl)-5-oxo-2H-pyrrole-3,4-dicarboxylate
CID 15497313
dimethyl 1-[di(propan-2-yl)amino]-2-(2-methylphenyl)-5-oxo-2H-pyrrole-3,4-dicarboxylate
CID 15497314
Dimethyl 1'-(diisopropylamino)-2,5'-dioxo-1',5'-dihydro-2h-spiro[acenaphthylene-1,2'-pyrrole]-3',4'-dicarboxylate
CID 101201088
trimethyl (2R,5S)-5-benzoyl-1-(1,3-dioxoisoindol-2-yl)-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 134848870
N-Benzoyl-Phe-psiCOC-Pro-OMe
CID 11969915
dimethyl (2S,5S)-2,5-dibenzoyl-1-cyclohexyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 10504744
dimethyl (2S,5S)-2-benzoyl-1-cyclohexyl-5-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 10527403
dimethyl (2S,5R)-2-benzoyl-1-cyclohexyl-5-phenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 10623301
dimethyl (2S,5R)-2,5-dibenzoyl-1-cyclohexyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 10624380
Dimethyl 1'-[di(propan-2-yl)amino]-4,5'-dioxospiro[naphthalene-1,2'-pyrrole]-3',4'-dicarboxylate
CID 101201085

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-benzoyl-1-[di(propan-2-yl)amino]-5-oxo-2-phenylpyrrole-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-benzoyl-1-[di(propan-2-yl)amino]-5-oxo-2-phenylpyrrole-3,4-dicarboxylate (CID 101201089) is dimethyl 2-benzoyl-1-[di(propan-2-yl)amino]-5-oxo-2-phenylpyrrole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-benzoyl-1-[di(propan-2-yl)amino]-5-oxo-2-phenylpyrrole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-benzoyl-1-[di(propan-2-yl)amino]-5-oxo-2-phenylpyrrole-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(C(=O)c2ccccc2)(c2ccccc2)N(N(C(C)C)C(C)C)C1=O.
What is the InChIKey of dimethyl 2-benzoyl-1-[di(propan-2-yl)amino]-5-oxo-2-phenylpyrrole-3,4-dicarboxylate?
The InChIKey is XXLPRTYBFDCMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-17(2)28(18(3)4)29-24(31)21(25(32)34-5)22(26(33)35-6)27(29,20-15-11-8-12-16-20)23(30)19-13-9-7-10-14-19/h7-18H,1-6H3.
What are the key properties of dimethyl 2-benzoyl-1-[di(propan-2-yl)amino]-5-oxo-2-phenylpyrrole-3,4-dicarboxylate?
dimethyl 2-benzoyl-1-[di(propan-2-yl)amino]-5-oxo-2-phenylpyrrole-3,4-dicarboxylate has a molecular weight of 478.55 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-benzoyl-1-[di(propan-2-yl)amino]-5-oxo-2-phenylpyrrole-3,4-dicarboxylate is sourced from PubChem (CID 101201089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).