benzyl N-[1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

C27H32N4O4 — CID 163372771

IUPACbenzyl N-[1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCC(C)CC(C(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C27H32N4O4/c1-19(2)14-24(30(3)27(34)35-18-20-10-6-4-7-11-20)26(33)31-17-21(15-23(31)16-28)25(32)29-22-12-8-5-9-13-22/h4-13,19,21,23-24H,14-15,17-18H2,1-3H3,(H,29,32)
InChIKeyBWORZIQWSSGTRY-UHFFFAOYSA-N
MW476.58 g/mol
LogP4.05
Rot. Bonds8

About benzyl N-[1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

benzyl N-[1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (PubChem CID 163372771) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is benzyl N-[1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
PubChem CID163372771
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Namebenzyl N-[1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCC(C)CC(C(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C27H32N4O4/c1-19(2)14-24(30(3)27(34)35-18-20-10-6-4-7-11-20)26(33)31-17-21(15-23(31)16-28)25(32)29-22-12-8-5-9-13-22/h4-13,19,21,23-24H,14-15,17-18H2,1-3H3,(H,29,32)
InChIKeyBWORZIQWSSGTRY-UHFFFAOYSA-N
XLogP4.05
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-propan-2-ylcarbamate
CID 167075310
N-[1-[2-cyano-4-[(2-methylphenyl)carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-3-phenyl-1H-indole-2-carboxamide
CID 167075905
N-[(2S)-1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide
CID 167074952
1-[2-[3-(azetidin-1-yl)propanoyl-methylamino]-4-fluoro-4-methylpentanoyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide
CID 163373115
N-[1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4,6-difluoro-N-propyl-1H-indole-2-carboxamide
CID 167074876
benzyl N-[1-[(2'S,3R)-5-bromo-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 167074917
5-cyano-1-[2-[1-(4,6-difluoro-1H-indol-2-yl)ethenyl-methylamino]-3-phenylpropanoyl]-N-phenylpyrrolidine-3-carboxamide
CID 167075500
5-cyano-1-(3-oxopropanoyl)-N-phenylpyrrolidine-3-carboxamide
CID 166487898
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
5-cyano-1-[2-[2-[(2,2-difluoro-3-methylbutanoyl)amino]propanoyl-methylamino]acetyl]-N-phenylpyrrolidine-3-carboxamide;2-methylpropane
CID 167446095
(5S)-1-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide
CID 167075561

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
The IUPAC name of benzyl N-[1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (CID 163372771) is benzyl N-[1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is CC(C)CC(C(=O)N1CC(C(=O)Nc2ccccc2)CC1C#N)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
The InChIKey is BWORZIQWSSGTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-19(2)14-24(30(3)27(34)35-18-20-10-6-4-7-11-20)26(33)31-17-21(15-23(31)16-28)25(32)29-22-12-8-5-9-13-22/h4-13,19,21,23-24H,14-15,17-18H2,1-3H3,(H,29,32).
What are the key properties of benzyl N-[1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
benzyl N-[1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate has a molecular weight of 476.58 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 163372771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).