methyl (4Z)-2-methyl-5-oxo-4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate

C33H34N2O5 — CID 126006019

IUPACmethyl (4Z)-2-methyl-5-oxo-4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(C(C)C)cc2)C(=O)/C1=C\c1ccc(OCC(=O)N[C@H](C)c2ccccc2)cc1
InChIInChI=1S/C33H34N2O5/c1-21(2)25-13-15-27(16-14-25)35-23(4)31(33(38)39-5)29(32(35)37)19-24-11-17-28(18-12-24)40-20-30(36)34-22(3)26-9-7-6-8-10-26/h6-19,21-22H,20H2,1-5H3,(H,34,36)/b29-19-/t22-/m1/s1
InChIKeyCQRNGQCLNFLOOA-BDRDOBMZSA-N
MW538.64 g/mol
LogP5.94
Rot. Bonds9

About methyl (4Z)-2-methyl-5-oxo-4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate

methyl (4Z)-2-methyl-5-oxo-4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate (PubChem CID 126006019) has the molecular formula C33H34N2O5 and a molecular weight of 538.64 g/mol. Its IUPAC name is methyl (4Z)-2-methyl-5-oxo-4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-2-methyl-5-oxo-4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate
PubChem CID126006019
Molecular FormulaC33H34N2O5
Molecular Weight538.64 g/mol
Exact Mass538.25
IUPAC Namemethyl (4Z)-2-methyl-5-oxo-4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(C(C)C)cc2)C(=O)/C1=C\c1ccc(OCC(=O)N[C@H](C)c2ccccc2)cc1
InChIInChI=1S/C33H34N2O5/c1-21(2)25-13-15-27(16-14-25)35-23(4)31(33(38)39-5)29(32(35)37)19-24-11-17-28(18-12-24)40-20-30(36)34-22(3)26-9-7-6-8-10-26/h6-19,21-22H,20H2,1-5H3,(H,34,36)/b29-19-/t22-/m1/s1
InChIKeyCQRNGQCLNFLOOA-BDRDOBMZSA-N
XLogP5.94
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (4Z)-2-methyl-5-oxo-4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl (5Z)-1-(4-bromophenyl)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]pyrrole-3-carboxylate
CID 126008673
methyl 1-(4-ethylphenyl)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 1283192
methyl 4-[(4-ethoxyphenyl)methylidene]-1-(4-methoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4590406
methyl (4Z)-1-(4-fluorophenyl)-2-methyl-5-oxo-4-[[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylidene]pyrrole-3-carboxylate
CID 5438300
methyl (4Z)-1-(4-fluorophenyl)-2-methyl-5-oxo-4-[[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylidene]pyrrole-3-carboxylate
CID 5348925
methyl (4Z)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate
CID 94833367
methyl (4Z)-4-[[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 126011304
2-(4-methoxyphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 836085
methyl 4-[[4-(2-amino-2-oxoethoxy)phenyl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 4260619
methyl 1-(4-ethoxycarbonylphenyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 4601228
ethyl 4-[(4-chlorophenyl)methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 3800522
methyl (4Z)-4-benzylidene-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126070967

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-2-methyl-5-oxo-4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-2-methyl-5-oxo-4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate (CID 126006019) is methyl (4Z)-2-methyl-5-oxo-4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-2-methyl-5-oxo-4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-2-methyl-5-oxo-4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(C(C)C)cc2)C(=O)/C1=C\c1ccc(OCC(=O)N[C@H](C)c2ccccc2)cc1.
What is the InChIKey of methyl (4Z)-2-methyl-5-oxo-4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate?
The InChIKey is CQRNGQCLNFLOOA-BDRDOBMZSA-N. The full InChI is InChI=1S/C33H34N2O5/c1-21(2)25-13-15-27(16-14-25)35-23(4)31(33(38)39-5)29(32(35)37)19-24-11-17-28(18-12-24)40-20-30(36)34-22(3)26-9-7-6-8-10-26/h6-19,21-22H,20H2,1-5H3,(H,34,36)/b29-19-/t22-/m1/s1.
What are the key properties of methyl (4Z)-2-methyl-5-oxo-4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate?
methyl (4Z)-2-methyl-5-oxo-4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate has a molecular weight of 538.64 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-2-methyl-5-oxo-4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 126006019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).