methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate

C32H31N3O9 — CID 126020741

IUPACmethyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=C3/C(=O)N(Cc4ccc(OC)cc4)C(C)=C3C(=O)OC)o2)cc1
InChIInChI=1S/C32H31N3O9/c1-5-43-31(39)21-8-10-22(11-9-21)34-29(37)28(36)33-17-25-15-14-24(44-25)16-26-27(32(40)42-4)19(2)35(30(26)38)18-20-6-12-23(41-3)13-7-20/h6-16H,5,17-18H2,1-4H3,(H,33,36)(H,34,37)/b26-16+
InChIKeyPCRVNVSHOHCMEI-WGOQTCKBSA-N
MW601.61 g/mol
LogP3.59
Rot. Bonds10

About methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate

methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126020741) has the molecular formula C32H31N3O9 and a molecular weight of 601.61 g/mol. Its IUPAC name is methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID126020741
Molecular FormulaC32H31N3O9
Molecular Weight601.61 g/mol
Exact Mass601.21
IUPAC Namemethyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=C3/C(=O)N(Cc4ccc(OC)cc4)C(C)=C3C(=O)OC)o2)cc1
InChIInChI=1S/C32H31N3O9/c1-5-43-31(39)21-8-10-22(11-9-21)34-29(37)28(36)33-17-25-15-14-24(44-25)16-26-27(32(40)42-4)19(2)35(30(26)38)18-20-6-12-23(41-3)13-7-20/h6-16H,5,17-18H2,1-4H3,(H,33,36)(H,34,37)/b26-16+
InChIKeyPCRVNVSHOHCMEI-WGOQTCKBSA-N
XLogP3.59
TPSA153.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.61
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate (CID 126020741) is methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate is CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=C3/C(=O)N(Cc4ccc(OC)cc4)C(C)=C3C(=O)OC)o2)cc1.
What is the InChIKey of methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is PCRVNVSHOHCMEI-WGOQTCKBSA-N. The full InChI is InChI=1S/C32H31N3O9/c1-5-43-31(39)21-8-10-22(11-9-21)34-29(37)28(36)33-17-25-15-14-24(44-25)16-26-27(32(40)42-4)19(2)35(30(26)38)18-20-6-12-23(41-3)13-7-20/h6-16H,5,17-18H2,1-4H3,(H,33,36)(H,34,37)/b26-16+.
What are the key properties of methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 601.61 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126020741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).