benzyl (2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidine-2-carboxylate

C24H30N2O5S — CID 141451929

IUPACbenzyl (2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C24H30N2O5S/c1-18(2)16-21(25-32(29,30)20-12-7-4-8-13-20)23(27)26-15-9-14-22(26)24(28)31-17-19-10-5-3-6-11-19/h3-8,10-13,18,21-22,25H,9,14-17H2,1-2H3/t21-,22+/m1/s1
InChIKeyJDVNJZOCGQIYBC-YADHBBJMSA-N
MW458.58 g/mol
LogP3.11
Rot. Bonds9

About benzyl (2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidine-2-carboxylate (PubChem CID 141451929) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is benzyl (2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidine-2-carboxylate
PubChem CID141451929
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Namebenzyl (2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C24H30N2O5S/c1-18(2)16-21(25-32(29,30)20-12-7-4-8-13-20)23(27)26-15-9-14-22(26)24(28)31-17-19-10-5-3-6-11-19/h3-8,10-13,18,21-22,25H,9,14-17H2,1-2H3/t21-,22+/m1/s1
InChIKeyJDVNJZOCGQIYBC-YADHBBJMSA-N
XLogP3.11
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-(benzenesulfonamido)-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid
CID 54038054
benzyl (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 14858848
benzyl (2S)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 15385777
(2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 10365511
benzyl (2S)-1-[(2S)-4-methyl-2-[[(2R,4S)-2,4,5-trimethyl-3-oxohexanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate
CID 59680886
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
benzyl (2S)-1-[(2S)-2-[[(4S)-4-amino-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 59680828
(2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 86700986
benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
CID 45142238
benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774
benzyl (2S)-1-[(2R)-3-hydroxy-2-(2-trimethylsilylethylsulfonylamino)propanoyl]piperidine-2-carboxylate
CID 11762453
benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 58726225

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidine-2-carboxylate (CID 141451929) is benzyl (2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidine-2-carboxylate is CC(C)C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidine-2-carboxylate?
The InChIKey is JDVNJZOCGQIYBC-YADHBBJMSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-18(2)16-21(25-32(29,30)20-12-7-4-8-13-20)23(27)26-15-9-14-22(26)24(28)31-17-19-10-5-3-6-11-19/h3-8,10-13,18,21-22,25H,9,14-17H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of benzyl (2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidine-2-carboxylate has a molecular weight of 458.58 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 141451929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).