benzyl 3-ethyl-5-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrole-2-carboxylate

C28H36N2O4 — CID 14582996

IUPACbenzyl 3-ethyl-5-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrole-2-carboxylate
SMILESCCc1c(Cc2[nH]c(C(=O)OCc3ccccc3)c(CC)c2C)[nH]c(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C28H36N2O4/c1-8-20-18(4)24(27(32)34-28(5,6)7)30-23(20)15-22-17(3)21(9-2)25(29-22)26(31)33-16-19-13-11-10-12-14-19/h10-14,29-30H,8-9,15-16H2,1-7H3
InChIKeyXKGANSMCJDZLQM-UHFFFAOYSA-N
MW464.61 g/mol
LogP5.99
Rot. Bonds8

About benzyl 3-ethyl-5-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrole-2-carboxylate

benzyl 3-ethyl-5-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrole-2-carboxylate (PubChem CID 14582996) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is benzyl 3-ethyl-5-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-ethyl-5-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrole-2-carboxylate
PubChem CID14582996
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Namebenzyl 3-ethyl-5-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrole-2-carboxylate
SMILESCCc1c(Cc2[nH]c(C(=O)OCc3ccccc3)c(CC)c2C)[nH]c(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C28H36N2O4/c1-8-20-18(4)24(27(32)34-28(5,6)7)30-23(20)15-22-17(3)21(9-2)25(29-22)26(31)33-16-19-13-11-10-12-14-19/h10-14,29-30H,8-9,15-16H2,1-7H3
InChIKeyXKGANSMCJDZLQM-UHFFFAOYSA-N
XLogP5.99
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl 3-ethyl-5-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4-methyl-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

tert-butyl 3-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
CID 10480119
benzyl 4-tert-butyl-5-[[5-[(3-tert-butyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 11115137
benzyl 4-ethyl-5-[[5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3-methyl-4-(2,2,2-trichloroacetyl)-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 10876362
benzyl 4-(3-ethoxy-3-oxopropyl)-5-[[3-(3-ethoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 13220947
tert-butyl 8-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3H-pyrrolo[3,4-e][2,1,3]benzothiadiazole-6-carboxylate
CID 11800353
benzyl 4-(3-methoxy-3-oxopropyl)-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 5123242
benzyl 3-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4,5-dihydro-2H-benzo[g]isoindole-1-carboxylate
CID 102206852
benzyl 4-ethyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylate
CID 21051105
benzyl 3,5-dimethyl-4-octyl-1H-pyrrole-2-carboxylate
CID 14056635
ethyl 5-[[5-[3-[5-[(5-ethoxycarbonyl-4-ethyl-3-methyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrol-2-yl]quinoxalin-2-yl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate
CID 102188974
benzyl 5-[[4-(chloromethyl)phenyl]-(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate
CID 10579783
benzyl 5-[1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethenyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 11134630

Frequently Asked Questions

What is the IUPAC name of benzyl 3-ethyl-5-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 3-ethyl-5-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrole-2-carboxylate (CID 14582996) is benzyl 3-ethyl-5-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 3-ethyl-5-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 3-ethyl-5-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrole-2-carboxylate is CCc1c(Cc2[nH]c(C(=O)OCc3ccccc3)c(CC)c2C)[nH]c(C(=O)OC(C)(C)C)c1C.
What is the InChIKey of benzyl 3-ethyl-5-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is XKGANSMCJDZLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-8-20-18(4)24(27(32)34-28(5,6)7)30-23(20)15-22-17(3)21(9-2)25(29-22)26(31)33-16-19-13-11-10-12-14-19/h10-14,29-30H,8-9,15-16H2,1-7H3.
What are the key properties of benzyl 3-ethyl-5-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrole-2-carboxylate?
benzyl 3-ethyl-5-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 464.61 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-ethyl-5-[[3-ethyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 14582996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).