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

C19H26N2O5S — CID 70348531

IUPACmethyl (2S,4R)-1-[(2S)-2-[(3-ethenylthiophene-2-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESC=Cc1ccsc1C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)OC)C(C)(C)C
InChIInChI=1S/C19H26N2O5S/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/h6-8,12-13,15,22H,1,9-10H2,2-5H3,(H,20,23)/t12-,13+,15-/m1/s1
InChIKeyWVAXQIVALQJKQX-VNHYZAJKSA-N
MW394.49 g/mol
LogP1.67
Rot. Bonds5

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

methyl (2S,4R)-1-[(2S)-2-[(3-ethenylthiophene-2-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 70348531) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2S)-2-[(3-ethenylthiophene-2-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(2S)-2-[(3-ethenylthiophene-2-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID70348531
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Namemethyl (2S,4R)-1-[(2S)-2-[(3-ethenylthiophene-2-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESC=Cc1ccsc1C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)OC)C(C)(C)C
InChIInChI=1S/C19H26N2O5S/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/h6-8,12-13,15,22H,1,9-10H2,2-5H3,(H,20,23)/t12-,13+,15-/m1/s1
InChIKeyWVAXQIVALQJKQX-VNHYZAJKSA-N
XLogP1.67
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2S)-2-[(3-ethenylthiophene-2-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(2S)-2-[(3-ethenylthiophene-2-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate (CID 70348531) is methyl (2S,4R)-1-[(2S)-2-[(3-ethenylthiophene-2-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(2S)-2-[(3-ethenylthiophene-2-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(2S)-2-[(3-ethenylthiophene-2-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate is C=Cc1ccsc1C(=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-ethenylthiophene-2-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is WVAXQIVALQJKQX-VNHYZAJKSA-N. The full InChI is InChI=1S/C19H26N2O5S/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/h6-8,12-13,15,22H,1,9-10H2,2-5H3,(H,20,23)/t12-,13+,15-/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(2S)-2-[(3-ethenylthiophene-2-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(2S)-2-[(3-ethenylthiophene-2-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 394.49 g/mol, XLogP of 1.67, 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-ethenylthiophene-2-carbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 70348531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).