(2S)-1-[(2R)-2-(benzylsulfonylmethyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

C22H31N3O6S — CID 162046708

IUPAC(2S)-1-[(2R)-2-(benzylsulfonylmethyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESCN1CCN(C(=O)CC(CS(=O)(=O)Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O)CC1
InChIInChI=1S/C22H31N3O6S/c1-23-10-12-24(13-11-23)20(26)14-18(21(27)25-9-5-8-19(25)22(28)29)16-32(30,31)15-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3,(H,28,29)/t18?,19-/m0/s1
InChIKeyYXZDUDZVAFBWSL-GGYWPGCISA-N
MW465.57 g/mol
LogP0.46
Rot. Bonds8

About (2S)-1-[(2R)-2-(benzylsulfonylmethyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2R)-2-(benzylsulfonylmethyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 162046708) has the molecular formula C22H31N3O6S and a molecular weight of 465.57 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(benzylsulfonylmethyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-(benzylsulfonylmethyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID162046708
Molecular FormulaC22H31N3O6S
Molecular Weight465.57 g/mol
Exact Mass465.19
IUPAC Name(2S)-1-[(2R)-2-(benzylsulfonylmethyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESCN1CCN(C(=O)CC(CS(=O)(=O)Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O)CC1
InChIInChI=1S/C22H31N3O6S/c1-23-10-12-24(13-11-23)20(26)14-18(21(27)25-9-5-8-19(25)22(28)29)16-32(30,31)15-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3,(H,28,29)/t18?,19-/m0/s1
InChIKeyYXZDUDZVAFBWSL-GGYWPGCISA-N
XLogP0.46
TPSA115.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[(5R)-2,5-dibenzyl-6-oxo-6-pyrrolidin-1-ylhexanoyl]pyrrolidine-2-carboxylic acid
CID 140994321
benzyl (3R)-3-methyl-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate
CID 159767794
(2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 86700986
1-[(2R)-3-phenyl-2-(propan-2-ylsulfamoylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 67652168
dilithium;(2S)-1-[(2S)-2-[(2-benzyl-3-carboxypropanoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid;hydride
CID 173406469
1-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186053
(2S)-1-(3,4-diphenylbutanoyl)pyrrolidine-2-carboxylic acid
CID 119364861
1-(1-phenylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63010608
(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10039116
(2S)-1-(5-amino-2-methyl-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 70520069
(2R)-1-[(2S)-2-(3-hydroxybutanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 71407969
N-(3-benzylsulfonylpropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 87037014

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-(benzylsulfonylmethyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2R)-2-(benzylsulfonylmethyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 162046708) is (2S)-1-[(2R)-2-(benzylsulfonylmethyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2R)-2-(benzylsulfonylmethyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2R)-2-(benzylsulfonylmethyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is CN1CCN(C(=O)CC(CS(=O)(=O)Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O)CC1.
What is the InChIKey of (2S)-1-[(2R)-2-(benzylsulfonylmethyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YXZDUDZVAFBWSL-GGYWPGCISA-N. The full InChI is InChI=1S/C22H31N3O6S/c1-23-10-12-24(13-11-23)20(26)14-18(21(27)25-9-5-8-19(25)22(28)29)16-32(30,31)15-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3,(H,28,29)/t18?,19-/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-(benzylsulfonylmethyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2R)-2-(benzylsulfonylmethyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 465.57 g/mol, XLogP of 0.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-(benzylsulfonylmethyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 162046708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).