(2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

C18H26N2O5S — CID 86700986

IUPAC(2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C18H26N2O5S/c1-13(2)11-15(17(21)20-10-6-9-16(20)18(22)23)19-26(24,25)12-14-7-4-3-5-8-14/h3-5,7-8,13,15-16,19H,6,9-12H2,1-2H3,(H,22,23)/t15-,16+/m1/s1
InChIKeyXJJZHINSHMVNII-CVEARBPZSA-N
MW382.48 g/mol
LogP1.60
Rot. Bonds8

About (2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 86700986) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID86700986
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name(2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C18H26N2O5S/c1-13(2)11-15(17(21)20-10-6-9-16(20)18(22)23)19-26(24,25)12-14-7-4-3-5-8-14/h3-5,7-8,13,15-16,19H,6,9-12H2,1-2H3,(H,22,23)/t15-,16+/m1/s1
InChIKeyXJJZHINSHMVNII-CVEARBPZSA-N
XLogP1.60
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-3-phenyl-2-(propan-2-ylsulfamoylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 67652168
(2S)-1-[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 46899741
(2S)-1-[2-(benzylsulfonylamino)-4-[methyl(oxan-4-yl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 130458938
benzyl (2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 141451929
1-[(2R)-2-(hexadecylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 67652819
1-[2-(benzylsulfonylamino)-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 77389350
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18299751
(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10039116
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 10388879
(2S)-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 86763387
1-[2-(4-benzylpiperidin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356295
1-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186053

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 86700986) is (2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is CC(C)C[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XJJZHINSHMVNII-CVEARBPZSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-13(2)11-15(17(21)20-10-6-9-16(20)18(22)23)19-26(24,25)12-14-7-4-3-5-8-14/h3-5,7-8,13,15-16,19H,6,9-12H2,1-2H3,(H,22,23)/t15-,16+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 382.48 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 86700986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).