benzyl (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxylate

C23H28N2O5S — CID 14858848

IUPACbenzyl (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C23H28N2O5S/c1-17(2)21(24-31(28,29)19-12-7-4-8-13-19)22(26)25-15-9-14-20(25)23(27)30-16-18-10-5-3-6-11-18/h3-8,10-13,17,20-21,24H,9,14-16H2,1-2H3/t20-,21-/m0/s1
InChIKeyPOQDAJAMQRMWHW-SFTDATJTSA-N
MW444.55 g/mol
LogP2.72
Rot. Bonds8

About benzyl (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxylate (PubChem CID 14858848) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is benzyl (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxylate
PubChem CID14858848
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Namebenzyl (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C23H28N2O5S/c1-17(2)21(24-31(28,29)19-12-7-4-8-13-19)22(26)25-15-9-14-20(25)23(27)30-16-18-10-5-3-6-11-18/h3-8,10-13,17,20-21,24H,9,14-16H2,1-2H3/t20-,21-/m0/s1
InChIKeyPOQDAJAMQRMWHW-SFTDATJTSA-N
XLogP2.72
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 141451929
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
(4S)-4-(benzenesulfonamido)-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid
CID 54038054
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
(2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 70359381
benzyl (2S)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 15385777
benzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 68762366
benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
CID 45142238
benzyl (2S)-1-[(2R)-2-amino-3-fluoropropanoyl]pyrrolidine-2-carboxylate
CID 54502157
benzyl (2S)-1-[(2S)-2-(diethylphosphorylamino)propanoyl]pyrrolidine-2-carboxylate
CID 70039995
benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 13391124

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxylate (CID 14858848) is benzyl (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxylate is CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxylate?
The InChIKey is POQDAJAMQRMWHW-SFTDATJTSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-17(2)21(24-31(28,29)19-12-7-4-8-13-19)22(26)25-15-9-14-20(25)23(27)30-16-18-10-5-3-6-11-18/h3-8,10-13,17,20-21,24H,9,14-16H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of benzyl (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxylate has a molecular weight of 444.55 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 14858848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).