ethyl 4-[3-[3-[[4-phenyl-2-(2-phenylethyl)butyl]amino]benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate

C38H46N2O3 — CID 139750189

IUPACethyl 4-[3-[3-[[4-phenyl-2-(2-phenylethyl)butyl]amino]benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(C(=O)c2cccc(NCC(CCc3ccccc3)CCc3ccccc3)c2)c(C(C)C)c1
InChIInChI=1S/C38H46N2O3/c1-4-43-37(41)19-12-24-40-27-35(29(2)3)36(28-40)38(42)33-17-11-18-34(25-33)39-26-32(22-20-30-13-7-5-8-14-30)23-21-31-15-9-6-10-16-31/h5-11,13-18,25,27-29,32,39H,4,12,19-24,26H2,1-3H3
InChIKeyUPBOSPUHXGYWAN-UHFFFAOYSA-N
MW578.80 g/mol
LogP8.48
Rot. Bonds17

About ethyl 4-[3-[3-[[4-phenyl-2-(2-phenylethyl)butyl]amino]benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate

ethyl 4-[3-[3-[[4-phenyl-2-(2-phenylethyl)butyl]amino]benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate (PubChem CID 139750189) has the molecular formula C38H46N2O3 and a molecular weight of 578.80 g/mol. Its IUPAC name is ethyl 4-[3-[3-[[4-phenyl-2-(2-phenylethyl)butyl]amino]benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-[3-[[4-phenyl-2-(2-phenylethyl)butyl]amino]benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
PubChem CID139750189
Molecular FormulaC38H46N2O3
Molecular Weight578.80 g/mol
Exact Mass578.35
IUPAC Nameethyl 4-[3-[3-[[4-phenyl-2-(2-phenylethyl)butyl]amino]benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(C(=O)c2cccc(NCC(CCc3ccccc3)CCc3ccccc3)c2)c(C(C)C)c1
InChIInChI=1S/C38H46N2O3/c1-4-43-37(41)19-12-24-40-27-35(29(2)3)36(28-40)38(42)33-17-11-18-34(25-33)39-26-32(22-20-30-13-7-5-8-14-30)23-21-31-15-9-6-10-16-31/h5-11,13-18,25,27-29,32,39H,4,12,19-24,26H2,1-3H3
InChIKeyUPBOSPUHXGYWAN-UHFFFAOYSA-N
XLogP8.48
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.80
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[3-[3-[[4-phenyl-2-(2-phenylethyl)butyl]amino]benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate with MolForge

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Related Compounds

ethyl 4-[3-[3-(phenylmethoxycarbonylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750326
ethyl 4-[3-[3-(5-chloropentylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750183
sodium 4-[3-[3-(1,7-diphenylheptan-4-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750081
ethyl 4-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]butanoate
CID 10854797
ethyl 4-[5-ethyl-1-methyl-4-[3-[[5-(4-methylphenyl)-2-[3-(4-methylphenyl)propyl]pentyl]amino]benzoyl]pyrrol-2-yl]butanoate
CID 139750340
ethyl 5-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]pentanoate
CID 10736988
ethyl 4-[5-ethyl-4-[3-(2-ethyloctylamino)benzoyl]-1-methylpyrrol-2-yl]butanoate
CID 139750145
ethyl 4-[3-(3-aminobenzoyl)-4-propylpyrrol-1-yl]butanoate
CID 10688680
sodium 4-[3-[3-(pentadecan-8-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750322
benzyl 7-[3-[5-(4-ethoxy-4-oxobutyl)-2-ethyl-1-methylpyrrole-3-carbonyl]anilino]heptanoate
CID 139750268
4-[3-ethyl-4-[3-(octylamino)benzoyl]pyrrol-1-yl]butanoic acid
CID 139750084
ethyl 4-[4-[3-(butylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate
CID 139750142

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[3-[[4-phenyl-2-(2-phenylethyl)butyl]amino]benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate?
The IUPAC name of ethyl 4-[3-[3-[[4-phenyl-2-(2-phenylethyl)butyl]amino]benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate (CID 139750189) is ethyl 4-[3-[3-[[4-phenyl-2-(2-phenylethyl)butyl]amino]benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[3-[3-[[4-phenyl-2-(2-phenylethyl)butyl]amino]benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[3-[3-[[4-phenyl-2-(2-phenylethyl)butyl]amino]benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate is CCOC(=O)CCCn1cc(C(=O)c2cccc(NCC(CCc3ccccc3)CCc3ccccc3)c2)c(C(C)C)c1.
What is the InChIKey of ethyl 4-[3-[3-[[4-phenyl-2-(2-phenylethyl)butyl]amino]benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate?
The InChIKey is UPBOSPUHXGYWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N2O3/c1-4-43-37(41)19-12-24-40-27-35(29(2)3)36(28-40)38(42)33-17-11-18-34(25-33)39-26-32(22-20-30-13-7-5-8-14-30)23-21-31-15-9-6-10-16-31/h5-11,13-18,25,27-29,32,39H,4,12,19-24,26H2,1-3H3.
What are the key properties of ethyl 4-[3-[3-[[4-phenyl-2-(2-phenylethyl)butyl]amino]benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate?
ethyl 4-[3-[3-[[4-phenyl-2-(2-phenylethyl)butyl]amino]benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate has a molecular weight of 578.80 g/mol, XLogP of 8.48, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[3-[[4-phenyl-2-(2-phenylethyl)butyl]amino]benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate is sourced from PubChem (CID 139750189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).