N-(1-benzyl-3-cyanopyrrolidin-3-yl)-2-(cyclohexylmethyl)-4-[3-(methanesulfonamido)pyrrolidin-1-yl]-4-oxobutanamide

C28H41N5O4S — CID 18768959

IUPACN-(1-benzyl-3-cyanopyrrolidin-3-yl)-2-(cyclohexylmethyl)-4-[3-(methanesulfonamido)pyrrolidin-1-yl]-4-oxobutanamide
SMILESCS(=O)(=O)NC1CCN(C(=O)CC(CC2CCCCC2)C(=O)NC2(C#N)CCN(Cc3ccccc3)C2)C1
InChIInChI=1S/C28H41N5O4S/c1-38(36,37)31-25-12-14-33(19-25)26(34)17-24(16-22-8-4-2-5-9-22)27(35)30-28(20-29)13-15-32(21-28)18-23-10-6-3-7-11-23/h3,6-7,10-11,22,24-25,31H,2,4-5,8-9,12-19,21H2,1H3,(H,30,35)
InChIKeyPZLRHAHJWCFSTF-UHFFFAOYSA-N
MW543.73 g/mol
LogP2.40
Rot. Bonds10

About N-(1-benzyl-3-cyanopyrrolidin-3-yl)-2-(cyclohexylmethyl)-4-[3-(methanesulfonamido)pyrrolidin-1-yl]-4-oxobutanamide

N-(1-benzyl-3-cyanopyrrolidin-3-yl)-2-(cyclohexylmethyl)-4-[3-(methanesulfonamido)pyrrolidin-1-yl]-4-oxobutanamide (PubChem CID 18768959) has the molecular formula C28H41N5O4S and a molecular weight of 543.73 g/mol. Its IUPAC name is N-(1-benzyl-3-cyanopyrrolidin-3-yl)-2-(cyclohexylmethyl)-4-[3-(methanesulfonamido)pyrrolidin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-(1-benzyl-3-cyanopyrrolidin-3-yl)-2-(cyclohexylmethyl)-4-[3-(methanesulfonamido)pyrrolidin-1-yl]-4-oxobutanamide
PubChem CID18768959
Molecular FormulaC28H41N5O4S
Molecular Weight543.73 g/mol
Exact Mass543.29
IUPAC NameN-(1-benzyl-3-cyanopyrrolidin-3-yl)-2-(cyclohexylmethyl)-4-[3-(methanesulfonamido)pyrrolidin-1-yl]-4-oxobutanamide
SMILESCS(=O)(=O)NC1CCN(C(=O)CC(CC2CCCCC2)C(=O)NC2(C#N)CCN(Cc3ccccc3)C2)C1
InChIInChI=1S/C28H41N5O4S/c1-38(36,37)31-25-12-14-33(19-25)26(34)17-24(16-22-8-4-2-5-9-22)27(35)30-28(20-29)13-15-32(21-28)18-23-10-6-3-7-11-23/h3,6-7,10-11,22,24-25,31H,2,4-5,8-9,12-19,21H2,1H3,(H,30,35)
InChIKeyPZLRHAHJWCFSTF-UHFFFAOYSA-N
XLogP2.40
TPSA122.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.73
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
CID 18768952
N-(1-benzyl-3-cyanopyrrolidin-3-yl)-3-cyclohexyl-2-(morpholin-2-ylamino)propanamide
CID 141163058
2-amino-N-[3-cyano-1-[(3-phenoxyphenyl)methyl]pyrrolidin-3-yl]-3-cyclohexylpropanamide
CID 69418520
[1-[[3-cyano-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]azanide
CID 154451739
N-[1-[(1-benzyl-3-cyanoazetidin-3-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 22260421
2-amino-N-[3-cyano-1-[(2-phenoxyphenyl)methyl]pyrrolidin-3-yl]-3-cyclohexylpropanamide
CID 69416465
(2R)-N-[(3S)-3-cyano-1-[(1R,2R)-2-methylcyclohexyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
CID 20601567
2-amino-N-[3-cyano-1-(2-methyl-2-phenylpropyl)pyrrolidin-3-yl]-3-cyclohexylpropanamide
CID 69415760
N-[3-cyano-1-[1H-indol-3-yl-(4-methylphenyl)sulfonylmethyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
CID 18768951
N-[1-[[3-cyano-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 22260441
(2R)-N-[3-cyano-1-(3,3-dimethylcyclohexyl)pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
CID 59972940
(2R)-N-(3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-[(4-methylcyclohexyl)methyl]-4-morpholin-4-yl-4-oxobutanamide
CID 70078177

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-3-cyanopyrrolidin-3-yl)-2-(cyclohexylmethyl)-4-[3-(methanesulfonamido)pyrrolidin-1-yl]-4-oxobutanamide?
The IUPAC name of N-(1-benzyl-3-cyanopyrrolidin-3-yl)-2-(cyclohexylmethyl)-4-[3-(methanesulfonamido)pyrrolidin-1-yl]-4-oxobutanamide (CID 18768959) is N-(1-benzyl-3-cyanopyrrolidin-3-yl)-2-(cyclohexylmethyl)-4-[3-(methanesulfonamido)pyrrolidin-1-yl]-4-oxobutanamide.
What is the SMILES notation for N-(1-benzyl-3-cyanopyrrolidin-3-yl)-2-(cyclohexylmethyl)-4-[3-(methanesulfonamido)pyrrolidin-1-yl]-4-oxobutanamide?
The canonical SMILES for N-(1-benzyl-3-cyanopyrrolidin-3-yl)-2-(cyclohexylmethyl)-4-[3-(methanesulfonamido)pyrrolidin-1-yl]-4-oxobutanamide is CS(=O)(=O)NC1CCN(C(=O)CC(CC2CCCCC2)C(=O)NC2(C#N)CCN(Cc3ccccc3)C2)C1.
What is the InChIKey of N-(1-benzyl-3-cyanopyrrolidin-3-yl)-2-(cyclohexylmethyl)-4-[3-(methanesulfonamido)pyrrolidin-1-yl]-4-oxobutanamide?
The InChIKey is PZLRHAHJWCFSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O4S/c1-38(36,37)31-25-12-14-33(19-25)26(34)17-24(16-22-8-4-2-5-9-22)27(35)30-28(20-29)13-15-32(21-28)18-23-10-6-3-7-11-23/h3,6-7,10-11,22,24-25,31H,2,4-5,8-9,12-19,21H2,1H3,(H,30,35).
What are the key properties of N-(1-benzyl-3-cyanopyrrolidin-3-yl)-2-(cyclohexylmethyl)-4-[3-(methanesulfonamido)pyrrolidin-1-yl]-4-oxobutanamide?
N-(1-benzyl-3-cyanopyrrolidin-3-yl)-2-(cyclohexylmethyl)-4-[3-(methanesulfonamido)pyrrolidin-1-yl]-4-oxobutanamide has a molecular weight of 543.73 g/mol, XLogP of 2.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-3-cyanopyrrolidin-3-yl)-2-(cyclohexylmethyl)-4-[3-(methanesulfonamido)pyrrolidin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 18768959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).