benzyl 5-(dimethylamino)-2-(2-methylpyrrol-2-yl)-5-oxo-4-phenylpentanoate

C25H28N2O3 — CID 57193639

IUPACbenzyl 5-(dimethylamino)-2-(2-methylpyrrol-2-yl)-5-oxo-4-phenylpentanoate
SMILESCN(C)C(=O)C(CC(C(=O)OCc1ccccc1)C1(C)C=CC=N1)c1ccccc1
InChIInChI=1S/C25H28N2O3/c1-25(15-10-16-26-25)22(24(29)30-18-19-11-6-4-7-12-19)17-21(23(28)27(2)3)20-13-8-5-9-14-20/h4-16,21-22H,17-18H2,1-3H3
InChIKeySDBHYEOLDTWOCR-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.01
Rot. Bonds8

About benzyl 5-(dimethylamino)-2-(2-methylpyrrol-2-yl)-5-oxo-4-phenylpentanoate

benzyl 5-(dimethylamino)-2-(2-methylpyrrol-2-yl)-5-oxo-4-phenylpentanoate (PubChem CID 57193639) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is benzyl 5-(dimethylamino)-2-(2-methylpyrrol-2-yl)-5-oxo-4-phenylpentanoate.

Molecular Properties

Compound Namebenzyl 5-(dimethylamino)-2-(2-methylpyrrol-2-yl)-5-oxo-4-phenylpentanoate
PubChem CID57193639
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Namebenzyl 5-(dimethylamino)-2-(2-methylpyrrol-2-yl)-5-oxo-4-phenylpentanoate
SMILESCN(C)C(=O)C(CC(C(=O)OCc1ccccc1)C1(C)C=CC=N1)c1ccccc1
InChIInChI=1S/C25H28N2O3/c1-25(15-10-16-26-25)22(24(29)30-18-19-11-6-4-7-12-19)17-21(23(28)27(2)3)20-13-8-5-9-14-20/h4-16,21-22H,17-18H2,1-3H3
InChIKeySDBHYEOLDTWOCR-UHFFFAOYSA-N
XLogP4.01
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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dibenzyl 2-[2-(2-diethoxyphosphoryl-2,2-difluoroacetyl)pyrrol-2-yl]butanedioate
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benzyl (2R)-3-benzamido-2-hydroxy-3-phenylpropanoate
CID 102178448
benzyl (2R)-2,3-diamino-3-phenylpropanoate
CID 18653737
benzyl 3-hydroxy-3-phenylpropanoate
CID 15466820
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
benzyl (2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate
CID 140818496

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(dimethylamino)-2-(2-methylpyrrol-2-yl)-5-oxo-4-phenylpentanoate?
The IUPAC name of benzyl 5-(dimethylamino)-2-(2-methylpyrrol-2-yl)-5-oxo-4-phenylpentanoate (CID 57193639) is benzyl 5-(dimethylamino)-2-(2-methylpyrrol-2-yl)-5-oxo-4-phenylpentanoate.
What is the SMILES notation for benzyl 5-(dimethylamino)-2-(2-methylpyrrol-2-yl)-5-oxo-4-phenylpentanoate?
The canonical SMILES for benzyl 5-(dimethylamino)-2-(2-methylpyrrol-2-yl)-5-oxo-4-phenylpentanoate is CN(C)C(=O)C(CC(C(=O)OCc1ccccc1)C1(C)C=CC=N1)c1ccccc1.
What is the InChIKey of benzyl 5-(dimethylamino)-2-(2-methylpyrrol-2-yl)-5-oxo-4-phenylpentanoate?
The InChIKey is SDBHYEOLDTWOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-25(15-10-16-26-25)22(24(29)30-18-19-11-6-4-7-12-19)17-21(23(28)27(2)3)20-13-8-5-9-14-20/h4-16,21-22H,17-18H2,1-3H3.
What are the key properties of benzyl 5-(dimethylamino)-2-(2-methylpyrrol-2-yl)-5-oxo-4-phenylpentanoate?
benzyl 5-(dimethylamino)-2-(2-methylpyrrol-2-yl)-5-oxo-4-phenylpentanoate has a molecular weight of 404.51 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(dimethylamino)-2-(2-methylpyrrol-2-yl)-5-oxo-4-phenylpentanoate is sourced from PubChem (CID 57193639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).