methyl 5-[1-benzyl-5-[1-benzyl-5-[1-benzyl-5-(5-methoxycarbonyl-1H-pyrrol-2-yl)pyrrol-2-yl]pyrrol-2-yl]pyrrol-2-yl]-1H-pyrrole-2-carboxylate

C45H39N5O4 — CID 101456575

IUPACmethyl 5-[1-benzyl-5-[1-benzyl-5-[1-benzyl-5-(5-methoxycarbonyl-1H-pyrrol-2-yl)pyrrol-2-yl]pyrrol-2-yl]pyrrol-2-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C(=O)OC)[nH]5)n4Cc4ccccc4)n3Cc3ccccc3)n2Cc2ccccc2)[nH]1
InChIInChI=1S/C45H39N5O4/c1-53-44(51)36-20-18-34(46-36)38-22-24-40(48(38)28-31-12-6-3-7-13-31)42-26-27-43(50(42)30-33-16-10-5-11-17-33)41-25-23-39(35-19-21-37(47-35)45(52)54-2)49(41)29-32-14-8-4-9-15-32/h3-27,46-47H,28-30H2,1-2H3
InChIKeyZPDJZPDFIINAHY-UHFFFAOYSA-N
MW713.84 g/mol
LogP9.13
Rot. Bonds12

About methyl 5-[1-benzyl-5-[1-benzyl-5-[1-benzyl-5-(5-methoxycarbonyl-1H-pyrrol-2-yl)pyrrol-2-yl]pyrrol-2-yl]pyrrol-2-yl]-1H-pyrrole-2-carboxylate

methyl 5-[1-benzyl-5-[1-benzyl-5-[1-benzyl-5-(5-methoxycarbonyl-1H-pyrrol-2-yl)pyrrol-2-yl]pyrrol-2-yl]pyrrol-2-yl]-1H-pyrrole-2-carboxylate (PubChem CID 101456575) has the molecular formula C45H39N5O4 and a molecular weight of 713.84 g/mol. Its IUPAC name is methyl 5-[1-benzyl-5-[1-benzyl-5-[1-benzyl-5-(5-methoxycarbonyl-1H-pyrrol-2-yl)pyrrol-2-yl]pyrrol-2-yl]pyrrol-2-yl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-benzyl-5-[1-benzyl-5-[1-benzyl-5-(5-methoxycarbonyl-1H-pyrrol-2-yl)pyrrol-2-yl]pyrrol-2-yl]pyrrol-2-yl]-1H-pyrrole-2-carboxylate
PubChem CID101456575
Molecular FormulaC45H39N5O4
Molecular Weight713.84 g/mol
Exact Mass713.30
IUPAC Namemethyl 5-[1-benzyl-5-[1-benzyl-5-[1-benzyl-5-(5-methoxycarbonyl-1H-pyrrol-2-yl)pyrrol-2-yl]pyrrol-2-yl]pyrrol-2-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C(=O)OC)[nH]5)n4Cc4ccccc4)n3Cc3ccccc3)n2Cc2ccccc2)[nH]1
InChIInChI=1S/C45H39N5O4/c1-53-44(51)36-20-18-34(46-36)38-22-24-40(48(38)28-31-12-6-3-7-13-31)42-26-27-43(50(42)30-33-16-10-5-11-17-33)41-25-23-39(35-19-21-37(47-35)45(52)54-2)49(41)29-32-14-8-4-9-15-32/h3-27,46-47H,28-30H2,1-2H3
InChIKeyZPDJZPDFIINAHY-UHFFFAOYSA-N
XLogP9.13
TPSA98.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.84
LogP ≤ 59.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 5-[1-benzyl-5-[1-benzyl-5-[1-benzyl-5-(5-methoxycarbonyl-1H-pyrrol-2-yl)pyrrol-2-yl]pyrrol-2-yl]pyrrol-2-yl]-1H-pyrrole-2-carboxylate 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

dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate
CID 11818528
methyl 5-(2-aminophenyl)-1H-pyrrole-2-carboxylate
CID 117222306
methyl 4-acetyl-1-benzyl-5-methylpyrrole-2-carboxylate
CID 12027879
methyl 5-(2-bromophenyl)-1H-pyrrole-2-carboxylate
CID 117222354
methyl 1-benzyl-4-hydroxyindole-2-carboxylate
CID 18522126
methyl 6-benzylthieno[2,3-b]pyrrole-5-carboxylate
CID 6625222
methyl 3-benzyltriazole-4-carboxylate
CID 12651410
methyl 4-(4-benzyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzoate
CID 163260513
methyl 1-benzyl-4-(1-benzyl-5,6-dimethoxy-2-methoxycarbonylindol-4-yl)-5,6-dimethoxyindole-2-carboxylate
CID 25140716
methyl 1-benzyl-4,5,6,7-tetrahydrobenzimidazole-2-carboxylate
CID 11414560
methyl 1-benzyl-5-fluoro-3,4-diphenylpyrrole-2-carboxylate
CID 175003273
methyl 1-benzyl-2-(2-hydroxyethyl)indole-6-carboxylate
CID 90133591

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-benzyl-5-[1-benzyl-5-[1-benzyl-5-(5-methoxycarbonyl-1H-pyrrol-2-yl)pyrrol-2-yl]pyrrol-2-yl]pyrrol-2-yl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[1-benzyl-5-[1-benzyl-5-[1-benzyl-5-(5-methoxycarbonyl-1H-pyrrol-2-yl)pyrrol-2-yl]pyrrol-2-yl]pyrrol-2-yl]-1H-pyrrole-2-carboxylate (CID 101456575) is methyl 5-[1-benzyl-5-[1-benzyl-5-[1-benzyl-5-(5-methoxycarbonyl-1H-pyrrol-2-yl)pyrrol-2-yl]pyrrol-2-yl]pyrrol-2-yl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[1-benzyl-5-[1-benzyl-5-[1-benzyl-5-(5-methoxycarbonyl-1H-pyrrol-2-yl)pyrrol-2-yl]pyrrol-2-yl]pyrrol-2-yl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[1-benzyl-5-[1-benzyl-5-[1-benzyl-5-(5-methoxycarbonyl-1H-pyrrol-2-yl)pyrrol-2-yl]pyrrol-2-yl]pyrrol-2-yl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C(=O)OC)[nH]5)n4Cc4ccccc4)n3Cc3ccccc3)n2Cc2ccccc2)[nH]1.
What is the InChIKey of methyl 5-[1-benzyl-5-[1-benzyl-5-[1-benzyl-5-(5-methoxycarbonyl-1H-pyrrol-2-yl)pyrrol-2-yl]pyrrol-2-yl]pyrrol-2-yl]-1H-pyrrole-2-carboxylate?
The InChIKey is ZPDJZPDFIINAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39N5O4/c1-53-44(51)36-20-18-34(46-36)38-22-24-40(48(38)28-31-12-6-3-7-13-31)42-26-27-43(50(42)30-33-16-10-5-11-17-33)41-25-23-39(35-19-21-37(47-35)45(52)54-2)49(41)29-32-14-8-4-9-15-32/h3-27,46-47H,28-30H2,1-2H3.
What are the key properties of methyl 5-[1-benzyl-5-[1-benzyl-5-[1-benzyl-5-(5-methoxycarbonyl-1H-pyrrol-2-yl)pyrrol-2-yl]pyrrol-2-yl]pyrrol-2-yl]-1H-pyrrole-2-carboxylate?
methyl 5-[1-benzyl-5-[1-benzyl-5-[1-benzyl-5-(5-methoxycarbonyl-1H-pyrrol-2-yl)pyrrol-2-yl]pyrrol-2-yl]pyrrol-2-yl]-1H-pyrrole-2-carboxylate has a molecular weight of 713.84 g/mol, XLogP of 9.13, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-benzyl-5-[1-benzyl-5-[1-benzyl-5-(5-methoxycarbonyl-1H-pyrrol-2-yl)pyrrol-2-yl]pyrrol-2-yl]pyrrol-2-yl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 101456575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).