benzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate

C29H30N2O4 — CID 564162

IUPACbenzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1c(Cc2[nH]c(C(=O)OCc3ccccc3)c(C)c2C)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C29H30N2O4/c1-18-20(3)26(28(32)34-16-22-11-7-5-8-12-22)30-24(18)15-25-19(2)21(4)27(31-25)29(33)35-17-23-13-9-6-10-14-23/h5-14,30-31H,15-17H2,1-4H3
InChIKeyCYNZLUUUTZXXHF-UHFFFAOYSA-N
MW470.57 g/mol
LogP5.88
Rot. Bonds8

About benzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate

benzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 564162) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is benzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID564162
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Namebenzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1c(Cc2[nH]c(C(=O)OCc3ccccc3)c(C)c2C)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C29H30N2O4/c1-18-20(3)26(28(32)34-16-22-11-7-5-8-12-22)30-24(18)15-25-19(2)21(4)27(31-25)29(33)35-17-23-13-9-6-10-14-23/h5-14,30-31H,15-17H2,1-4H3
InChIKeyCYNZLUUUTZXXHF-UHFFFAOYSA-N
XLogP5.88
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-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

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate (CID 564162) is benzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate is Cc1c(Cc2[nH]c(C(=O)OCc3ccccc3)c(C)c2C)[nH]c(C(=O)OCc2ccccc2)c1C.
What is the InChIKey of benzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is CYNZLUUUTZXXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-18-20(3)26(28(32)34-16-22-11-7-5-8-12-22)30-24(18)15-25-19(2)21(4)27(31-25)29(33)35-17-23-13-9-6-10-14-23/h5-14,30-31H,15-17H2,1-4H3.
What are the key properties of benzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
benzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 470.57 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 564162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).