(2S)-1-[2-(benzylsulfonylamino)-4-[methyl(oxan-4-yl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

C22H31N3O7S — CID 130458938

IUPAC(2S)-1-[2-(benzylsulfonylamino)-4-[methyl(oxan-4-yl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESCN(C(=O)CC(NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C1CCOCC1
InChIInChI=1S/C22H31N3O7S/c1-24(17-9-12-32-13-10-17)20(26)14-18(21(27)25-11-5-8-19(25)22(28)29)23-33(30,31)15-16-6-3-2-4-7-16/h2-4,6-7,17-19,23H,5,8-15H2,1H3,(H,28,29)/t18?,19-/m0/s1
InChIKeyBJBPAKRXHQTBPY-GGYWPGCISA-N
MW481.57 g/mol
LogP0.58
Rot. Bonds9

About (2S)-1-[2-(benzylsulfonylamino)-4-[methyl(oxan-4-yl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(benzylsulfonylamino)-4-[methyl(oxan-4-yl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 130458938) has the molecular formula C22H31N3O7S and a molecular weight of 481.57 g/mol. Its IUPAC name is (2S)-1-[2-(benzylsulfonylamino)-4-[methyl(oxan-4-yl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(benzylsulfonylamino)-4-[methyl(oxan-4-yl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID130458938
Molecular FormulaC22H31N3O7S
Molecular Weight481.57 g/mol
Exact Mass481.19
IUPAC Name(2S)-1-[2-(benzylsulfonylamino)-4-[methyl(oxan-4-yl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESCN(C(=O)CC(NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C1CCOCC1
InChIInChI=1S/C22H31N3O7S/c1-24(17-9-12-32-13-10-17)20(26)14-18(21(27)25-11-5-8-19(25)22(28)29)23-33(30,31)15-16-6-3-2-4-7-16/h2-4,6-7,17-19,23H,5,8-15H2,1H3,(H,28,29)/t18?,19-/m0/s1
InChIKeyBJBPAKRXHQTBPY-GGYWPGCISA-N
XLogP0.58
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(benzylsulfonylamino)-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 77389350
(2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 86700986
(2S)-1-[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 46899741
1-[(2R)-3-phenyl-2-(propan-2-ylsulfamoylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 67652168
1-[(2R)-2-(hexadecylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 67652819
(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10039116
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-4-morpholin-4-yl-4-oxobutanoyl]piperidine-2-carboxamide
CID 76554127
1-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186053
(2R)-1-[(2S)-2-(3-hydroxybutanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 71407969
N-(1-morpholin-4-yl-1-oxopropan-2-yl)-1-phenylmethanesulfonamide
CID 51087827
benzyl (2S)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 15385777
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 67395242

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(benzylsulfonylamino)-4-[methyl(oxan-4-yl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(benzylsulfonylamino)-4-[methyl(oxan-4-yl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 130458938) is (2S)-1-[2-(benzylsulfonylamino)-4-[methyl(oxan-4-yl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(benzylsulfonylamino)-4-[methyl(oxan-4-yl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(benzylsulfonylamino)-4-[methyl(oxan-4-yl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is CN(C(=O)CC(NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C1CCOCC1.
What is the InChIKey of (2S)-1-[2-(benzylsulfonylamino)-4-[methyl(oxan-4-yl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BJBPAKRXHQTBPY-GGYWPGCISA-N. The full InChI is InChI=1S/C22H31N3O7S/c1-24(17-9-12-32-13-10-17)20(26)14-18(21(27)25-11-5-8-19(25)22(28)29)23-33(30,31)15-16-6-3-2-4-7-16/h2-4,6-7,17-19,23H,5,8-15H2,1H3,(H,28,29)/t18?,19-/m0/s1.
What are the key properties of (2S)-1-[2-(benzylsulfonylamino)-4-[methyl(oxan-4-yl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(benzylsulfonylamino)-4-[methyl(oxan-4-yl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 481.57 g/mol, XLogP of 0.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(benzylsulfonylamino)-4-[methyl(oxan-4-yl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 130458938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).