methyl (2S,4R)-1-[(2S)-2-[(3-ethenyl-2,3-dihydrothiophene-2-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate

C19H28N2O5S — CID 70266246

IUPACmethyl (2S,4R)-1-[(2S)-2-[(3-ethenyl-2,3-dihydrothiophene-2-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESC=CC1C=CSC1C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)OC)C(C)(C)C
InChIInChI=1S/C19H28N2O5S/c1-6-11-7-8-27-14(11)16(23)20-15(19(2,3)4)17(24)21-10-12(22)9-13(21)18(25)26-5/h6-8,11-15,22H,1,9-10H2,2-5H3,(H,20,23)/t11?,12-,13+,14?,15-/m1/s1
InChIKeyCAUJJKUPYITRTO-OYNNJRIESA-N
MW396.51 g/mol
LogP1.08
Rot. Bonds5

About methyl (2S,4R)-1-[(2S)-2-[(3-ethenyl-2,3-dihydrothiophene-2-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(2S)-2-[(3-ethenyl-2,3-dihydrothiophene-2-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 70266246) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2S)-2-[(3-ethenyl-2,3-dihydrothiophene-2-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(2S)-2-[(3-ethenyl-2,3-dihydrothiophene-2-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID70266246
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Namemethyl (2S,4R)-1-[(2S)-2-[(3-ethenyl-2,3-dihydrothiophene-2-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESC=CC1C=CSC1C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)OC)C(C)(C)C
InChIInChI=1S/C19H28N2O5S/c1-6-11-7-8-27-14(11)16(23)20-15(19(2,3)4)17(24)21-10-12(22)9-13(21)18(25)26-5/h6-8,11-15,22H,1,9-10H2,2-5H3,(H,20,23)/t11?,12-,13+,14?,15-/m1/s1
InChIKeyCAUJJKUPYITRTO-OYNNJRIESA-N
XLogP1.08
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S,4R)-1-[(2S)-2-[(3-ethenyl-2,3-dihydrothiophene-2-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 58593762
methyl 1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 66928828
methyl 4-hydroxy-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]pyrrolidine-2-carboxylate
CID 103310506
methyl 4-hydroxy-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 112632548
methyl (2S,4R)-1-(2-amino-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 154984807
methyl (4S)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 69048853
methyl 1-[3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 123895940
(2R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175477236
(2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 142754245
methyl 1-[2-(carbamoylamino)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971232
N-[(2S)-1-[(2S,4R)-2-ethenyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-fluoro-2-methylpropanamide
CID 170205006
methyl 1-[3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 123425721

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2S)-2-[(3-ethenyl-2,3-dihydrothiophene-2-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(2S)-2-[(3-ethenyl-2,3-dihydrothiophene-2-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate (CID 70266246) is methyl (2S,4R)-1-[(2S)-2-[(3-ethenyl-2,3-dihydrothiophene-2-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(2S)-2-[(3-ethenyl-2,3-dihydrothiophene-2-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(2S)-2-[(3-ethenyl-2,3-dihydrothiophene-2-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate is C=CC1C=CSC1C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)OC)C(C)(C)C.
What is the InChIKey of methyl (2S,4R)-1-[(2S)-2-[(3-ethenyl-2,3-dihydrothiophene-2-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is CAUJJKUPYITRTO-OYNNJRIESA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-6-11-7-8-27-14(11)16(23)20-15(19(2,3)4)17(24)21-10-12(22)9-13(21)18(25)26-5/h6-8,11-15,22H,1,9-10H2,2-5H3,(H,20,23)/t11?,12-,13+,14?,15-/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(2S)-2-[(3-ethenyl-2,3-dihydrothiophene-2-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(2S)-2-[(3-ethenyl-2,3-dihydrothiophene-2-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 396.51 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(2S)-2-[(3-ethenyl-2,3-dihydrothiophene-2-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 70266246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).