ethyl 5-[5-[4-[5-(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrol-2-yl]-2,3-dimethyl-4-oxobutanoyl]-3,4-dimethyl-1H-pyrrol-2-yl]-3,4-dimethyl-1H-pyrrole-2-carboxylate

C36H46N4O6 — CID 102398462

IUPACethyl 5-[5-[4-[5-(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrol-2-yl]-2,3-dimethyl-4-oxobutanoyl]-3,4-dimethyl-1H-pyrrol-2-yl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(-c2[nH]c(C(=O)C(C)C(C)C(=O)c3[nH]c(-c4[nH]c(C(=O)OCC)c(C)c4C)c(C)c3C)c(C)c2C)c(C)c1C
InChIInChI=1S/C36H46N4O6/c1-13-45-35(43)31-21(9)17(5)27(39-31)25-15(3)19(7)29(37-25)33(41)23(11)24(12)34(42)30-20(8)16(4)26(38-30)28-18(6)22(10)32(40-28)36(44)46-14-2/h23-24,37-40H,13-14H2,1-12H3
InChIKeyDZSAKLREUOIRBM-UHFFFAOYSA-N
MW630.79 g/mol
LogP7.49
Rot. Bonds11

About ethyl 5-[5-[4-[5-(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrol-2-yl]-2,3-dimethyl-4-oxobutanoyl]-3,4-dimethyl-1H-pyrrol-2-yl]-3,4-dimethyl-1H-pyrrole-2-carboxylate

ethyl 5-[5-[4-[5-(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrol-2-yl]-2,3-dimethyl-4-oxobutanoyl]-3,4-dimethyl-1H-pyrrol-2-yl]-3,4-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 102398462) has the molecular formula C36H46N4O6 and a molecular weight of 630.79 g/mol. Its IUPAC name is ethyl 5-[5-[4-[5-(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrol-2-yl]-2,3-dimethyl-4-oxobutanoyl]-3,4-dimethyl-1H-pyrrol-2-yl]-3,4-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-[4-[5-(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrol-2-yl]-2,3-dimethyl-4-oxobutanoyl]-3,4-dimethyl-1H-pyrrol-2-yl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID102398462
Molecular FormulaC36H46N4O6
Molecular Weight630.79 g/mol
Exact Mass630.34
IUPAC Nameethyl 5-[5-[4-[5-(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrol-2-yl]-2,3-dimethyl-4-oxobutanoyl]-3,4-dimethyl-1H-pyrrol-2-yl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(-c2[nH]c(C(=O)C(C)C(C)C(=O)c3[nH]c(-c4[nH]c(C(=O)OCC)c(C)c4C)c(C)c3C)c(C)c2C)c(C)c1C
InChIInChI=1S/C36H46N4O6/c1-13-45-35(43)31-21(9)17(5)27(39-31)25-15(3)19(7)29(37-25)33(41)23(11)24(12)34(42)30-20(8)16(4)26(38-30)28-18(6)22(10)32(40-28)36(44)46-14-2/h23-24,37-40H,13-14H2,1-12H3
InChIKeyDZSAKLREUOIRBM-UHFFFAOYSA-N
XLogP7.49
TPSA149.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.79
LogP ≤ 57.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[5-[4-[5-(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrol-2-yl]-2,3-dimethyl-4-oxobutanoyl]-3,4-dimethyl-1H-pyrrol-2-yl]-3,4-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-acetyl-5-(dichloromethyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 44718303
ethyl 5-[5-[5-[5-[5-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 102398468
diethyl 3-bromo-5-[4-bromo-3,5-bis(ethoxycarbonyl)-1H-pyrrol-2-yl]-1H-pyrrole-2,4-dicarboxylate
CID 102360742
diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 5079460
ethyl 4-[2-[acetyl(propyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674423
ethyl 5-acetyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate
CID 121001631
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium
CID 10951554
ethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11451371
ethyl 5-[(2R)-2-amino-3-ethoxy-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92858887
5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate
CID 7036230
2-O-ethyl 4-O-[(1R)-1-(4-fluorophenyl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198339
ethyl 4-(2-bromoacetyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20624026

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-[4-[5-(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrol-2-yl]-2,3-dimethyl-4-oxobutanoyl]-3,4-dimethyl-1H-pyrrol-2-yl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-[5-[4-[5-(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrol-2-yl]-2,3-dimethyl-4-oxobutanoyl]-3,4-dimethyl-1H-pyrrol-2-yl]-3,4-dimethyl-1H-pyrrole-2-carboxylate (CID 102398462) is ethyl 5-[5-[4-[5-(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrol-2-yl]-2,3-dimethyl-4-oxobutanoyl]-3,4-dimethyl-1H-pyrrol-2-yl]-3,4-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-[5-[4-[5-(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrol-2-yl]-2,3-dimethyl-4-oxobutanoyl]-3,4-dimethyl-1H-pyrrol-2-yl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-[5-[4-[5-(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrol-2-yl]-2,3-dimethyl-4-oxobutanoyl]-3,4-dimethyl-1H-pyrrol-2-yl]-3,4-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(-c2[nH]c(C(=O)C(C)C(C)C(=O)c3[nH]c(-c4[nH]c(C(=O)OCC)c(C)c4C)c(C)c3C)c(C)c2C)c(C)c1C.
What is the InChIKey of ethyl 5-[5-[4-[5-(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrol-2-yl]-2,3-dimethyl-4-oxobutanoyl]-3,4-dimethyl-1H-pyrrol-2-yl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is DZSAKLREUOIRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O6/c1-13-45-35(43)31-21(9)17(5)27(39-31)25-15(3)19(7)29(37-25)33(41)23(11)24(12)34(42)30-20(8)16(4)26(38-30)28-18(6)22(10)32(40-28)36(44)46-14-2/h23-24,37-40H,13-14H2,1-12H3.
What are the key properties of ethyl 5-[5-[4-[5-(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrol-2-yl]-2,3-dimethyl-4-oxobutanoyl]-3,4-dimethyl-1H-pyrrol-2-yl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 5-[5-[4-[5-(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrol-2-yl]-2,3-dimethyl-4-oxobutanoyl]-3,4-dimethyl-1H-pyrrol-2-yl]-3,4-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 630.79 g/mol, XLogP of 7.49, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-[4-[5-(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrol-2-yl]-2,3-dimethyl-4-oxobutanoyl]-3,4-dimethyl-1H-pyrrol-2-yl]-3,4-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 102398462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).