(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

C27H38N6O5S — CID 146151297

IUPAC(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C(C)(C)C)c1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C27H38N6O5S/c1-17(19-7-5-8-20(13-19)33-11-6-12-39(33,37)38)28-25(35)23-14-21(34)15-31(23)26(36)24(27(2,3)4)32-16-22(29-30-32)18-9-10-18/h5,7-8,13,16-18,21,23-24,34H,6,9-12,14-15H2,1-4H3,(H,28,35)/t17?,21-,23+,24-/m1/s1
InChIKeyYNZGSKJJVJDQGZ-XOXJHINNSA-N
MW558.71 g/mol
LogP2.12
Rot. Bonds7

About (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 146151297) has the molecular formula C27H38N6O5S and a molecular weight of 558.71 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID146151297
Molecular FormulaC27H38N6O5S
Molecular Weight558.71 g/mol
Exact Mass558.26
IUPAC Name(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C(C)(C)C)c1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C27H38N6O5S/c1-17(19-7-5-8-20(13-19)33-11-6-12-39(33,37)38)28-25(35)23-14-21(34)15-31(23)26(36)24(27(2,3)4)32-16-22(29-30-32)18-9-10-18/h5,7-8,13,16-18,21,23-24,34H,6,9-12,14-15H2,1-4H3,(H,28,35)/t17?,21-,23+,24-/m1/s1
InChIKeyYNZGSKJJVJDQGZ-XOXJHINNSA-N
XLogP2.12
TPSA137.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.71
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(2-oxo-1H-pyridin-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 175466133
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175466618
1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(1,3-oxazol-5-yl)ethyl]pyrrolidine-2-carboxamide
CID 175466389
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-(hydroxymethyl)cyclohexyl]-phenylmethyl]pyrrolidine-2-carboxamide
CID 146151433
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(2,2-dimethyl-1-pyrimidin-2-ylpropyl)-4-hydroxypyrrolidine-2-carboxamide
CID 146150974
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(3-fluorophenyl)-pyridin-2-ylmethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175466223
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(4-piperidin-4-yltriazol-1-yl)butanoyl]-4-hydroxy-N-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 177320913
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175445039
(2S,4R)-1-[(3S)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpent-1-en-2-yl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163387066
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(2-oxo-1-pyridinyl)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 146151304
1-[(2S)-2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175465994
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[3-(2,6-difluorophenyl)oxetan-3-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 175466338

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 146151297) is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is CC(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C(C)(C)C)c1cccc(N2CCCS2(=O)=O)c1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is YNZGSKJJVJDQGZ-XOXJHINNSA-N. The full InChI is InChI=1S/C27H38N6O5S/c1-17(19-7-5-8-20(13-19)33-11-6-12-39(33,37)38)28-25(35)23-14-21(34)15-31(23)26(36)24(27(2,3)4)32-16-22(29-30-32)18-9-10-18/h5,7-8,13,16-18,21,23-24,34H,6,9-12,14-15H2,1-4H3,(H,28,35)/t17?,21-,23+,24-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 558.71 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 146151297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).