N-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)butanamide

C22H36N4O4S — CID 11518106

IUPACN-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)butanamide
SMILESCCC(NC)C(=O)NC(C(=O)N1CCCC1CNS(=O)(=O)Cc1ccccc1)C(C)C
InChIInChI=1S/C22H36N4O4S/c1-5-19(23-4)21(27)25-20(16(2)3)22(28)26-13-9-12-18(26)14-24-31(29,30)15-17-10-7-6-8-11-17/h6-8,10-11,16,18-20,23-24H,5,9,12-15H2,1-4H3,(H,25,27)
InChIKeyOGUFAVJODSHOSK-UHFFFAOYSA-N
MW452.62 g/mol
LogP1.24
Rot. Bonds11

About N-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)butanamide

N-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)butanamide (PubChem CID 11518106) has the molecular formula C22H36N4O4S and a molecular weight of 452.62 g/mol. Its IUPAC name is N-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)butanamide.

Molecular Properties

Compound NameN-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)butanamide
PubChem CID11518106
Molecular FormulaC22H36N4O4S
Molecular Weight452.62 g/mol
Exact Mass452.25
IUPAC NameN-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)butanamide
SMILESCCC(NC)C(=O)NC(C(=O)N1CCCC1CNS(=O)(=O)Cc1ccccc1)C(C)C
InChIInChI=1S/C22H36N4O4S/c1-5-19(23-4)21(27)25-20(16(2)3)22(28)26-13-9-12-18(26)14-24-31(29,30)15-17-10-7-6-8-11-17/h6-8,10-11,16,18-20,23-24H,5,9,12-15H2,1-4H3,(H,25,27)
InChIKeyOGUFAVJODSHOSK-UHFFFAOYSA-N
XLogP1.24
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 11662110
N-[(2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,2-diphenylacetamide
CID 96564974
(2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminobutanamide
CID 15948559
(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[benzyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]butanamide
CID 143330095
N-[[1-[2-(benzylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-4-carboxamide
CID 67766779
1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18742695
(2S)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 58609613
(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[(1-hydroxy-2-phenylethyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide
CID 143330196
benzyl (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241684
benzyl (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241695
(2S)-N-[(2S,3R)-1-[(2S)-2-[[benzenesulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[2-[(2R,3S)-4-[(2S)-2-[[benzenesulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyethoxy]-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 88883120
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride
CID 120607621

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)butanamide?
The IUPAC name of N-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)butanamide (CID 11518106) is N-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)butanamide.
What is the SMILES notation for N-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)butanamide?
The canonical SMILES for N-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)butanamide is CCC(NC)C(=O)NC(C(=O)N1CCCC1CNS(=O)(=O)Cc1ccccc1)C(C)C.
What is the InChIKey of N-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)butanamide?
The InChIKey is OGUFAVJODSHOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O4S/c1-5-19(23-4)21(27)25-20(16(2)3)22(28)26-13-9-12-18(26)14-24-31(29,30)15-17-10-7-6-8-11-17/h6-8,10-11,16,18-20,23-24H,5,9,12-15H2,1-4H3,(H,25,27).
What are the key properties of N-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)butanamide?
N-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)butanamide has a molecular weight of 452.62 g/mol, XLogP of 1.24, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)butanamide is sourced from PubChem (CID 11518106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).