methyl 3-[(5Z)-5-[(3,4-dimethyl-5-(113C)methyl-1H-pyrrol-2-yl)methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(Z)-(3,4,5-trimethylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoate

C35H44N4O4 — CID 138962847

IUPACmethyl 3-[(5Z)-5-[(3,4-dimethyl-5-(113C)methyl-1H-pyrrol-2-yl)methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(Z)-(3,4,5-trimethylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoate
SMILESCOC(=O)CCC1=C(C)/C(=C/c2[nH]c([13CH3])c(C)c2C)N=C1Cc1[nH]c(/C=C2\N=C(C)C(C)=C2C)c(C)c1CCC(=O)OC
InChIInChI=1S/C35H44N4O4/c1-18-20(3)28(36-24(18)7)15-30-22(5)26(11-13-34(40)42-9)32(38-30)17-33-27(12-14-35(41)43-10)23(6)31(39-33)16-29-21(4)19(2)25(8)37-29/h15-16,36,39H,11-14,17H2,1-10H3/b29-16-,30-15-/i7+1
InChIKeySAICKABTSOCVND-CGBHXORRSA-N
MW585.75 g/mol
LogP7.14
Rot. Bonds10

About methyl 3-[(5Z)-5-[(3,4-dimethyl-5-(113C)methyl-1H-pyrrol-2-yl)methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(Z)-(3,4,5-trimethylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoate

methyl 3-[(5Z)-5-[(3,4-dimethyl-5-(113C)methyl-1H-pyrrol-2-yl)methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(Z)-(3,4,5-trimethylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoate (PubChem CID 138962847) has the molecular formula C35H44N4O4 and a molecular weight of 585.75 g/mol. Its IUPAC name is methyl 3-[(5Z)-5-[(3,4-dimethyl-5-(113C)methyl-1H-pyrrol-2-yl)methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(Z)-(3,4,5-trimethylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5Z)-5-[(3,4-dimethyl-5-(113C)methyl-1H-pyrrol-2-yl)methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(Z)-(3,4,5-trimethylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoate
PubChem CID138962847
Molecular FormulaC35H44N4O4
Molecular Weight585.75 g/mol
Exact Mass585.34
IUPAC Namemethyl 3-[(5Z)-5-[(3,4-dimethyl-5-(113C)methyl-1H-pyrrol-2-yl)methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(Z)-(3,4,5-trimethylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoate
SMILESCOC(=O)CCC1=C(C)/C(=C/c2[nH]c([13CH3])c(C)c2C)N=C1Cc1[nH]c(/C=C2\N=C(C)C(C)=C2C)c(C)c1CCC(=O)OC
InChIInChI=1S/C35H44N4O4/c1-18-20(3)28(36-24(18)7)15-30-22(5)26(11-13-34(40)42-9)32(38-30)17-33-27(12-14-35(41)43-10)23(6)31(39-33)16-29-21(4)19(2)25(8)37-29/h15-16,36,39H,11-14,17H2,1-10H3/b29-16-,30-15-/i7+1
InChIKeySAICKABTSOCVND-CGBHXORRSA-N
XLogP7.14
TPSA108.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.75
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(5Z)-5-[(3,4-dimethyl-5-(113C)methyl-1H-pyrrol-2-yl)methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(Z)-(3,4,5-trimethylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(2Z)-5-[[(5E)-3-(2-chloroethyl)-5-[[4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-yl]methyl]-2-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate
CID 46222496
(5Z)-2,3,4-trimethyl-5-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]pyrrole
CID 15857952
3-[5-[(Z)-[4-[[(5E)-5-[[4-(2-carboxyethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2,4-dimethylpyrrol-3-yl]methyl]-3,5-dimethylpyrrol-2-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
CID 177403983
methyl 3-[(2Z)-2-[[5-[[5-[(Z)-(5-bromo-3-ethyl-4-methylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4,5-dimethylpyrrol-3-yl]propanoate
CID 164672975
methyl 3-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrol-3-yl]propanoate
CID 11667758
2-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3,4,5-trimethylpyrrole;hydrobromide
CID 132760546
(2Z)-2-[[3,4-dimethyl-5-[(4-methylphenyl)methyl]-1H-pyrrol-2-yl]methylidene]-5-[[(5E)-3,4-dimethyl-5-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]methyl]-3,4-dimethylpyrrole
CID 10530269
methyl 3-[2-[(E)-[5-[[(5Z)-3-(2-ethoxy-2-oxoethyl)-4-(3-methoxy-3-oxopropyl)-5-[[4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]pyrrol-1-ium-2-yl]methyl]-3-(3-methoxy-3-oxopropyl)-4-methylpyrrol-1-ium-2-ylidene]methyl]-4,5-dimethyl-1H-pyrrol-3-yl]propanoate dibromide
CID 10581759
5-[(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid
CID 164678796
methyl 3-[2-[(4-acetyl-5-methyl-1H-pyrrol-2-yl)methyl]-5-formyl-4-methyl-1H-pyrrol-3-yl]propanoate
CID 23258161
methyl 3-[2-[[4-acetyl-5-[[5-(2,2-dicyanoethenyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrol-2-yl]methyl]-5-(2,2-dicyanoethenyl)-4-methyl-1H-pyrrol-3-yl]propanoate
CID 548666
(5Z)-2-[[3,4-diethyl-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]methyl]-3,4-diethyl-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrole
CID 139120696

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5Z)-5-[(3,4-dimethyl-5-(113C)methyl-1H-pyrrol-2-yl)methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(Z)-(3,4,5-trimethylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoate?
The IUPAC name of methyl 3-[(5Z)-5-[(3,4-dimethyl-5-(113C)methyl-1H-pyrrol-2-yl)methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(Z)-(3,4,5-trimethylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoate (CID 138962847) is methyl 3-[(5Z)-5-[(3,4-dimethyl-5-(113C)methyl-1H-pyrrol-2-yl)methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(Z)-(3,4,5-trimethylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(5Z)-5-[(3,4-dimethyl-5-(113C)methyl-1H-pyrrol-2-yl)methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(Z)-(3,4,5-trimethylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoate?
The canonical SMILES for methyl 3-[(5Z)-5-[(3,4-dimethyl-5-(113C)methyl-1H-pyrrol-2-yl)methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(Z)-(3,4,5-trimethylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoate is COC(=O)CCC1=C(C)/C(=C/c2[nH]c([13CH3])c(C)c2C)N=C1Cc1[nH]c(/C=C2\N=C(C)C(C)=C2C)c(C)c1CCC(=O)OC.
What is the InChIKey of methyl 3-[(5Z)-5-[(3,4-dimethyl-5-(113C)methyl-1H-pyrrol-2-yl)methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(Z)-(3,4,5-trimethylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoate?
The InChIKey is SAICKABTSOCVND-CGBHXORRSA-N. The full InChI is InChI=1S/C35H44N4O4/c1-18-20(3)28(36-24(18)7)15-30-22(5)26(11-13-34(40)42-9)32(38-30)17-33-27(12-14-35(41)43-10)23(6)31(39-33)16-29-21(4)19(2)25(8)37-29/h15-16,36,39H,11-14,17H2,1-10H3/b29-16-,30-15-/i7+1.
What are the key properties of methyl 3-[(5Z)-5-[(3,4-dimethyl-5-(113C)methyl-1H-pyrrol-2-yl)methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(Z)-(3,4,5-trimethylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoate?
methyl 3-[(5Z)-5-[(3,4-dimethyl-5-(113C)methyl-1H-pyrrol-2-yl)methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(Z)-(3,4,5-trimethylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoate has a molecular weight of 585.75 g/mol, XLogP of 7.14, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5Z)-5-[(3,4-dimethyl-5-(113C)methyl-1H-pyrrol-2-yl)methylidene]-2-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(Z)-(3,4,5-trimethylpyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoate is sourced from PubChem (CID 138962847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).