[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate

C22H29N3O8S — CID 55925971

IUPAC[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)OCC(=O)N1CCCC1=O
InChIInChI=1S/C22H29N3O8S/c1-15(2)20(22(29)33-14-19(27)25-8-4-7-18(25)26)23-21(28)16-5-3-6-17(13-16)34(30,31)24-9-11-32-12-10-24/h3,5-6,13,15,20H,4,7-12,14H2,1-2H3,(H,23,28)/t20-/m0/s1
InChIKeyMXCIQWJHZCFZGA-FQEVSTJZSA-N
MW495.55 g/mol
LogP0.15
Rot. Bonds8

About [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate

[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate (PubChem CID 55925971) has the molecular formula C22H29N3O8S and a molecular weight of 495.55 g/mol. Its IUPAC name is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
PubChem CID55925971
Molecular FormulaC22H29N3O8S
Molecular Weight495.55 g/mol
Exact Mass495.17
IUPAC Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)OCC(=O)N1CCCC1=O
InChIInChI=1S/C22H29N3O8S/c1-15(2)20(22(29)33-14-19(27)25-8-4-7-18(25)26)23-21(28)16-5-3-6-17(13-16)34(30,31)24-9-11-32-12-10-24/h3,5-6,13,15,20H,4,7-12,14H2,1-2H3,(H,23,28)/t20-/m0/s1
InChIKeyMXCIQWJHZCFZGA-FQEVSTJZSA-N
XLogP0.15
TPSA139.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
CID 55926800
[2-oxo-2-(prop-2-enylamino)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 55925709
[2-(methylcarbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 40942054
3-cyanopropyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 55934943
3-phenylprop-2-enyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 55926706
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 92787226
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 4841696
(4-methoxyphenyl)methyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 16577345
N-butan-2-yl-3-morpholin-4-ylsulfonylbenzamide
CID 42906024
ethyl 4-[[3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoyl]amino]benzoate
CID 4832026
N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 36541986
N-[(2S)-1-(2-benzoylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 35513041

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate?
The IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate (CID 55925971) is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate.
What is the SMILES notation for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate?
The canonical SMILES for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate is CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)OCC(=O)N1CCCC1=O.
What is the InChIKey of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate?
The InChIKey is MXCIQWJHZCFZGA-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29N3O8S/c1-15(2)20(22(29)33-14-19(27)25-8-4-7-18(25)26)23-21(28)16-5-3-6-17(13-16)34(30,31)24-9-11-32-12-10-24/h3,5-6,13,15,20H,4,7-12,14H2,1-2H3,(H,23,28)/t20-/m0/s1.
What are the key properties of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate?
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate has a molecular weight of 495.55 g/mol, XLogP of 0.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate is sourced from PubChem (CID 55925971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).