benzyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate

C25H28N4O4 — CID 167075310

IUPACbenzyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N)C(=O)OCc1ccccc1
InChIInChI=1S/C25H28N4O4/c1-18(2)28(25(32)33-17-19-9-5-3-6-10-19)16-23(30)29-15-20(13-22(29)14-26)24(31)27-21-11-7-4-8-12-21/h3-12,18,20,22H,13,15-17H2,1-2H3,(H,27,31)
InChIKeyLQJYLNKAQDYTPC-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.41
Rot. Bonds7

About benzyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate

benzyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate (PubChem CID 167075310) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is benzyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Namebenzyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate
PubChem CID167075310
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Namebenzyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N)C(=O)OCc1ccccc1
InChIInChI=1S/C25H28N4O4/c1-18(2)28(25(32)33-17-19-9-5-3-6-10-19)16-23(30)29-15-20(13-22(29)14-26)24(31)27-21-11-7-4-8-12-21/h3-12,18,20,22H,13,15-17H2,1-2H3,(H,27,31)
InChIKeyLQJYLNKAQDYTPC-UHFFFAOYSA-N
XLogP3.41
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate
CID 167074923
benzyl N-[1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 163372771
5-cyano-1-[2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]acetyl]-N-phenylpyrrolidine-3-carboxamide
CID 163372804
5-cyano-1-(3-oxopropanoyl)-N-phenylpyrrolidine-3-carboxamide
CID 166487898
(5S)-1-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide
CID 167075561
N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-hydroxy-2-methylpropyl)-N'-methylpropanediamide;2-methylpropane
CID 168880647
5-cyano-1-[2-[2-[(2,2-difluoro-3-methylbutanoyl)amino]propanoyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide;2-methylpropane
CID 167446095
1-[2-[[3-amino-2-(tert-butyliminomethyl)prop-2-enoyl]-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide
CID 174008983
5-cyano-1-N-cyclopropyl-3-N-phenylpyrrolidine-1,3-dicarboxamide;ethane
CID 168892814
5-cyano-1-N-cyclopropyl-3-N-phenylpyrrolidine-1,3-dicarboxamide
CID 168892815
N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N,1-dimethylindazole-6-carboxamide
CID 163372830
N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methoxy-N-methyl-1H-indole-2-carboxamide
CID 167075428

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate?
The IUPAC name of benzyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate (CID 167075310) is benzyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for benzyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate?
The canonical SMILES for benzyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate is CC(C)N(CC(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate?
The InChIKey is LQJYLNKAQDYTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-18(2)28(25(32)33-17-19-9-5-3-6-10-19)16-23(30)29-15-20(13-22(29)14-26)24(31)27-21-11-7-4-8-12-21/h3-12,18,20,22H,13,15-17H2,1-2H3,(H,27,31).
What are the key properties of benzyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate?
benzyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate has a molecular weight of 448.52 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 167075310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).