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

C21H34N4O4S — CID 11662110

IUPACN-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1CNS(=O)(=O)Cc1ccccc1)C(C)C
InChIInChI=1S/C21H34N4O4S/c1-15(2)19(24-20(26)16(3)22-4)21(27)25-12-8-11-18(25)13-23-30(28,29)14-17-9-6-5-7-10-17/h5-7,9-10,15-16,18-19,22-23H,8,11-14H2,1-4H3,(H,24,26)
InChIKeyBWGIJAZYDRCWBH-UHFFFAOYSA-N
MW438.59 g/mol
LogP0.85
Rot. Bonds10

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

N-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 11662110) has the molecular formula C21H34N4O4S and a molecular weight of 438.59 g/mol. Its IUPAC name is N-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID11662110
Molecular FormulaC21H34N4O4S
Molecular Weight438.59 g/mol
Exact Mass438.23
IUPAC NameN-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1CNS(=O)(=O)Cc1ccccc1)C(C)C
InChIInChI=1S/C21H34N4O4S/c1-15(2)19(24-20(26)16(3)22-4)21(27)25-12-8-11-18(25)13-23-30(28,29)14-17-9-6-5-7-10-17/h5-7,9-10,15-16,18-19,22-23H,8,11-14H2,1-4H3,(H,24,26)
InChIKeyBWGIJAZYDRCWBH-UHFFFAOYSA-N
XLogP0.85
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 50.85
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)butanamide
CID 11518106
(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
N-[(2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,2-diphenylacetamide
CID 96564974
(2R)-N-[(2R)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 11648369
(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
(2S)-N-[(2S)-1-[(3aR,6aS)-6-[(2-phenylacetyl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 143116318
(2S)-N-[(2S)-1-[(3aS,7aR)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 59788059
(2S)-N-[(2S,3R)-1-[2-[[benzenesulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[6-[(3S)-4-[(2S)-2-[[benzenesulfonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxyhexa-2,4-diynoxy]-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 25016085
(2S)-N-[1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 71002009
(2S)-N-[(2S)-1-[(2S)-2-[[[2-[[4-[[2-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]phenyl]sulfonylamino]acetyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 25074060
(2S)-N-[(2S)-1-[(2S)-2-[[[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)sulfamoyl]phenyl]sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 25071883
N-[[1-[2-(benzylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-4-carboxamide
CID 67766779

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)propanamide?
The IUPAC name of N-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 11662110) is N-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for N-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is CNC(C)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)propanamide?
The InChIKey is BWGIJAZYDRCWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4S/c1-15(2)19(24-20(26)16(3)22-4)21(27)25-12-8-11-18(25)13-23-30(28,29)14-17-9-6-5-7-10-17/h5-7,9-10,15-16,18-19,22-23H,8,11-14H2,1-4H3,(H,24,26).
What are the key properties of N-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
N-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 438.59 g/mol, XLogP of 0.85, 10 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)propanamide is sourced from PubChem (CID 11662110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).