benzyl 3,4-diethyl-5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-1-methylpyrrole-2-carboxylate

C33H38N2O4 — CID 14859832

IUPACbenzyl 3,4-diethyl-5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-1-methylpyrrole-2-carboxylate
SMILESCCc1c(Cc2c(CC)c(CC)c(C(=O)OCc3ccccc3)n2C)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C33H38N2O4/c1-6-25-22(4)30(32(36)38-20-23-15-11-9-12-16-23)34-28(25)19-29-26(7-2)27(8-3)31(35(29)5)33(37)39-21-24-17-13-10-14-18-24/h9-18,34H,6-8,19-21H2,1-5H3
InChIKeyZOXKYUGUXCSKJH-UHFFFAOYSA-N
MW526.68 g/mol
LogP6.65
Rot. Bonds11

About benzyl 3,4-diethyl-5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-1-methylpyrrole-2-carboxylate

benzyl 3,4-diethyl-5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-1-methylpyrrole-2-carboxylate (PubChem CID 14859832) has the molecular formula C33H38N2O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is benzyl 3,4-diethyl-5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3,4-diethyl-5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-1-methylpyrrole-2-carboxylate
PubChem CID14859832
Molecular FormulaC33H38N2O4
Molecular Weight526.68 g/mol
Exact Mass526.28
IUPAC Namebenzyl 3,4-diethyl-5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-1-methylpyrrole-2-carboxylate
SMILESCCc1c(Cc2c(CC)c(CC)c(C(=O)OCc3ccccc3)n2C)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C33H38N2O4/c1-6-25-22(4)30(32(36)38-20-23-15-11-9-12-16-23)34-28(25)19-29-26(7-2)27(8-3)31(35(29)5)33(37)39-21-24-17-13-10-14-18-24/h9-18,34H,6-8,19-21H2,1-5H3
InChIKeyZOXKYUGUXCSKJH-UHFFFAOYSA-N
XLogP6.65
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Benzyl 3,5-dimethyl-4-ethyl-2-pyrrolecarboxylate
CID 563688
Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate
CID 657433
benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2738239
Benzyl 5-[(acetyloxy)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 563951
Diethyl 5,5'-methylenebis(4-ethyl-3-methyl-2-pyrrolecarboxylate)
CID 229260
Benzyl 4-ethyl-5-formyl-3-methyl-2-pyrrolecarboxylate
CID 698834
ethyl 3,5-dimethyl-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxylate
CID 146020611
4-[{[5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]methyl}(2-phenylethyl)amino]-4-oxobutanoic acid
CID 3239442
ethyl 5-(3-benzylpyrrolidin-3-yl)-1H-indole-2-carboxylate
CID 44231266
methyl 3-(morpholin-4-ylmethyl)-1H-indole-2-carboxylate
CID 593739
Diethyl 2,2'-methylenebis(3,4-dimethyl-5-pyrrolecarboxylate)
CID 631414
Benzyl 5-acetoxymethyl-4-ethyl-3-methyl-2-pyrrolecarboxylate
CID 3560140

Frequently Asked Questions

What is the IUPAC name of benzyl 3,4-diethyl-5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of benzyl 3,4-diethyl-5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-1-methylpyrrole-2-carboxylate (CID 14859832) is benzyl 3,4-diethyl-5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for benzyl 3,4-diethyl-5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for benzyl 3,4-diethyl-5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-1-methylpyrrole-2-carboxylate is CCc1c(Cc2c(CC)c(CC)c(C(=O)OCc3ccccc3)n2C)[nH]c(C(=O)OCc2ccccc2)c1C.
What is the InChIKey of benzyl 3,4-diethyl-5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is ZOXKYUGUXCSKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O4/c1-6-25-22(4)30(32(36)38-20-23-15-11-9-12-16-23)34-28(25)19-29-26(7-2)27(8-3)31(35(29)5)33(37)39-21-24-17-13-10-14-18-24/h9-18,34H,6-8,19-21H2,1-5H3.
What are the key properties of benzyl 3,4-diethyl-5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-1-methylpyrrole-2-carboxylate?
benzyl 3,4-diethyl-5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 526.68 g/mol, XLogP of 6.65, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,4-diethyl-5-[(3-ethyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 14859832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).