ethyl 2-[[(2S)-1-oxo-1-[(2S)-2-(prop-2-enylsulfonylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]amino]-4-phenylbutanoate

C23H33N3O6S — CID 70514373

IUPACethyl 2-[[(2S)-1-oxo-1-[(2S)-2-(prop-2-enylsulfonylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]amino]-4-phenylbutanoate
SMILESC=CCS(=O)(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(CCc1ccccc1)C(=O)OCC
InChIInChI=1S/C23H33N3O6S/c1-4-16-33(30,31)25-21(27)20-12-9-15-26(20)22(28)17(3)24-19(23(29)32-5-2)14-13-18-10-7-6-8-11-18/h4,6-8,10-11,17,19-20,24H,1,5,9,12-16H2,2-3H3,(H,25,27)/t17-,19?,20-/m0/s1
InChIKeyKGZZOSZEHSAFSI-SPFPWHRZSA-N
MW479.60 g/mol
LogP1.15
Rot. Bonds12

About ethyl 2-[[(2S)-1-oxo-1-[(2S)-2-(prop-2-enylsulfonylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]amino]-4-phenylbutanoate

ethyl 2-[[(2S)-1-oxo-1-[(2S)-2-(prop-2-enylsulfonylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]amino]-4-phenylbutanoate (PubChem CID 70514373) has the molecular formula C23H33N3O6S and a molecular weight of 479.60 g/mol. Its IUPAC name is ethyl 2-[[(2S)-1-oxo-1-[(2S)-2-(prop-2-enylsulfonylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-1-oxo-1-[(2S)-2-(prop-2-enylsulfonylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]amino]-4-phenylbutanoate
PubChem CID70514373
Molecular FormulaC23H33N3O6S
Molecular Weight479.60 g/mol
Exact Mass479.21
IUPAC Nameethyl 2-[[(2S)-1-oxo-1-[(2S)-2-(prop-2-enylsulfonylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]amino]-4-phenylbutanoate
SMILESC=CCS(=O)(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(CCc1ccccc1)C(=O)OCC
InChIInChI=1S/C23H33N3O6S/c1-4-16-33(30,31)25-21(27)20-12-9-15-26(20)22(28)17(3)24-19(23(29)32-5-2)14-13-18-10-7-6-8-11-18/h4,6-8,10-11,17,19-20,24H,1,5,9,12-16H2,2-3H3,(H,25,27)/t17-,19?,20-/m0/s1
InChIKeyKGZZOSZEHSAFSI-SPFPWHRZSA-N
XLogP1.15
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710
(Z)-but-2-enedioic acid;bis((2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid)
CID 66649424
(Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 5388961
4-[1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carbonyl]oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 18720456
ethyl 2-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 173256308
ethyl 2-[[1-[(2R)-2-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;formaldehyde
CID 158231708
(3S)-3-amino-4-[[(2S)-2-amino-4-sulfobutyl]disulfanyl]butane-1-sulfonic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 71586731
(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid;piperazine-2,3-dione
CID 70097361
(Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-(2-phenylethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 175673964
methyl (2S)-1-[(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 70538193
(6S)-5-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,5-oxazecane-6-carboxylic acid
CID 67852387
4-(dihydroxyamino)oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 70339463

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-1-oxo-1-[(2S)-2-(prop-2-enylsulfonylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]amino]-4-phenylbutanoate?
The IUPAC name of ethyl 2-[[(2S)-1-oxo-1-[(2S)-2-(prop-2-enylsulfonylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]amino]-4-phenylbutanoate (CID 70514373) is ethyl 2-[[(2S)-1-oxo-1-[(2S)-2-(prop-2-enylsulfonylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]amino]-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-[[(2S)-1-oxo-1-[(2S)-2-(prop-2-enylsulfonylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]amino]-4-phenylbutanoate?
The canonical SMILES for ethyl 2-[[(2S)-1-oxo-1-[(2S)-2-(prop-2-enylsulfonylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]amino]-4-phenylbutanoate is C=CCS(=O)(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(CCc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(2S)-1-oxo-1-[(2S)-2-(prop-2-enylsulfonylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]amino]-4-phenylbutanoate?
The InChIKey is KGZZOSZEHSAFSI-SPFPWHRZSA-N. The full InChI is InChI=1S/C23H33N3O6S/c1-4-16-33(30,31)25-21(27)20-12-9-15-26(20)22(28)17(3)24-19(23(29)32-5-2)14-13-18-10-7-6-8-11-18/h4,6-8,10-11,17,19-20,24H,1,5,9,12-16H2,2-3H3,(H,25,27)/t17-,19?,20-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-1-oxo-1-[(2S)-2-(prop-2-enylsulfonylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]amino]-4-phenylbutanoate?
ethyl 2-[[(2S)-1-oxo-1-[(2S)-2-(prop-2-enylsulfonylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]amino]-4-phenylbutanoate has a molecular weight of 479.60 g/mol, XLogP of 1.15, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-1-oxo-1-[(2S)-2-(prop-2-enylsulfonylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]amino]-4-phenylbutanoate is sourced from PubChem (CID 70514373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).