N-[[(2S)-1-[(3R)-3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanesulfonamide

C20H31N3O3S — CID 71168434

IUPACN-[[(2S)-1-[(3R)-3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanesulfonamide
SMILESCc1cccc(C[C@@H](N)CC(=O)N2CCC[C@H]2CN(C)S(=O)(=O)C2CC2)c1
InChIInChI=1S/C20H31N3O3S/c1-15-5-3-6-16(11-15)12-17(21)13-20(24)23-10-4-7-18(23)14-22(2)27(25,26)19-8-9-19/h3,5-6,11,17-19H,4,7-10,12-14,21H2,1-2H3/t17-,18+/m1/s1
InChIKeyBBJGGQYYTNLSMT-MSOLQXFVSA-N
MW393.55 g/mol
LogP1.67
Rot. Bonds8

About N-[[(2S)-1-[(3R)-3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanesulfonamide

N-[[(2S)-1-[(3R)-3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanesulfonamide (PubChem CID 71168434) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is N-[[(2S)-1-[(3R)-3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanesulfonamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(3R)-3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanesulfonamide
PubChem CID71168434
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC NameN-[[(2S)-1-[(3R)-3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanesulfonamide
SMILESCc1cccc(C[C@@H](N)CC(=O)N2CCC[C@H]2CN(C)S(=O)(=O)C2CC2)c1
InChIInChI=1S/C20H31N3O3S/c1-15-5-3-6-16(11-15)12-17(21)13-20(24)23-10-4-7-18(23)14-22(2)27(25,26)19-8-9-19/h3,5-6,11,17-19H,4,7-10,12-14,21H2,1-2H3/t17-,18+/m1/s1
InChIKeyBBJGGQYYTNLSMT-MSOLQXFVSA-N
XLogP1.67
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-(3-chlorophenyl)-1-[(2R)-2-ethylpyrrolidin-1-yl]butan-1-one
CID 143059775
(2E)-N-[[(2S)-1-[3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-ethenylpenta-2,4-dienamide
CID 143059667
N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide
CID 42608447
1-[2-(chloromethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 55187996
1-[2-(aminomethyl)azepan-1-yl]-2-(3-methylphenyl)ethanone
CID 116639946
1-[2-(aminomethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 62366943
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 79029144
1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 79548752
1-[2-(aminomethyl)azepan-1-yl]-3-(3-methylphenyl)propan-1-one
CID 116639940
(3R)-3-amino-1-(2-benzylpyrrolidin-1-yl)-4-(2-phosphanylphenyl)butan-1-one
CID 143290719
N-methyl-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]cyclopropanesulfonamide
CID 163349558
2-amino-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 62889985

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanesulfonamide?
The IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanesulfonamide (CID 71168434) is N-[[(2S)-1-[(3R)-3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanesulfonamide.
What is the SMILES notation for N-[[(2S)-1-[(3R)-3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanesulfonamide?
The canonical SMILES for N-[[(2S)-1-[(3R)-3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanesulfonamide is Cc1cccc(C[C@@H](N)CC(=O)N2CCC[C@H]2CN(C)S(=O)(=O)C2CC2)c1.
What is the InChIKey of N-[[(2S)-1-[(3R)-3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanesulfonamide?
The InChIKey is BBJGGQYYTNLSMT-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-15-5-3-6-16(11-15)12-17(21)13-20(24)23-10-4-7-18(23)14-22(2)27(25,26)19-8-9-19/h3,5-6,11,17-19H,4,7-10,12-14,21H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of N-[[(2S)-1-[(3R)-3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanesulfonamide?
N-[[(2S)-1-[(3R)-3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanesulfonamide has a molecular weight of 393.55 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[(3R)-3-amino-4-(3-methylphenyl)butanoyl]pyrrolidin-2-yl]methyl]-N-methylcyclopropanesulfonamide is sourced from PubChem (CID 71168434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).