(2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(3,5-dimethyl-2H-thiopyran-6-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide

C25H34N2O3S — CID 167014428

IUPAC(2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(3,5-dimethyl-2H-thiopyran-6-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC1=CC(C)=C(c2ccc(CNC(=O)[C@@H]3CC(O)CN3C(=O)CC(C)(C)C)cc2)SC1
InChIInChI=1S/C25H34N2O3S/c1-16-10-17(2)23(31-15-16)19-8-6-18(7-9-19)13-26-24(30)21-11-20(28)14-27(21)22(29)12-25(3,4)5/h6-10,20-21,28H,11-15H2,1-5H3,(H,26,30)/t20?,21-/m0/s1
InChIKeyCYOLHPRHVYHOPA-LBAQZLPGSA-N
MW442.63 g/mol
LogP4.12
Rot. Bonds5

About (2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(3,5-dimethyl-2H-thiopyran-6-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide

(2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(3,5-dimethyl-2H-thiopyran-6-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 167014428) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is (2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(3,5-dimethyl-2H-thiopyran-6-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(3,5-dimethyl-2H-thiopyran-6-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID167014428
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC Name(2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(3,5-dimethyl-2H-thiopyran-6-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC1=CC(C)=C(c2ccc(CNC(=O)[C@@H]3CC(O)CN3C(=O)CC(C)(C)C)cc2)SC1
InChIInChI=1S/C25H34N2O3S/c1-16-10-17(2)23(31-15-16)19-8-6-18(7-9-19)13-26-24(30)21-11-20(28)14-27(21)22(29)12-25(3,4)5/h6-10,20-21,28H,11-15H2,1-5H3,(H,26,30)/t20?,21-/m0/s1
InChIKeyCYOLHPRHVYHOPA-LBAQZLPGSA-N
XLogP4.12
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-(3,3-dimethylbutanoyl)-N-[[4-(3,4-dimethyl-2,3-dihydrothiophen-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 167014307
(2R,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155177556
(2S)-1-(3,3-dimethylbutanoyl)-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 145442735
(2S,4R)-1-[(3S)-3-amino-4,4-dimethylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 171485004
(2R,4R)-1-acetyl-4-hydroxy-N-[[4-(2-methylbutan-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 136581459
tert-butyl (2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 122539904
N-benzyl-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide
CID 42749079
1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[(methanethioylamino)methyl]pyrrolidine-2-carboxamide
CID 155177900
(4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166068517
(2S,4R)-1-[(2S)-3,3-dimethyl-2-propan-2-ylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 146201796
(2R,4S)-1-(2-amino-3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 135157029
(2S,4R)-1-tert-butyl-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 141398988

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(3,5-dimethyl-2H-thiopyran-6-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(3,5-dimethyl-2H-thiopyran-6-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide (CID 167014428) is (2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(3,5-dimethyl-2H-thiopyran-6-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(3,5-dimethyl-2H-thiopyran-6-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(3,5-dimethyl-2H-thiopyran-6-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide is CC1=CC(C)=C(c2ccc(CNC(=O)[C@@H]3CC(O)CN3C(=O)CC(C)(C)C)cc2)SC1.
What is the InChIKey of (2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(3,5-dimethyl-2H-thiopyran-6-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is CYOLHPRHVYHOPA-LBAQZLPGSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-16-10-17(2)23(31-15-16)19-8-6-18(7-9-19)13-26-24(30)21-11-20(28)14-27(21)22(29)12-25(3,4)5/h6-10,20-21,28H,11-15H2,1-5H3,(H,26,30)/t20?,21-/m0/s1.
What are the key properties of (2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(3,5-dimethyl-2H-thiopyran-6-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(3,5-dimethyl-2H-thiopyran-6-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 442.63 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(3,5-dimethyl-2H-thiopyran-6-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 167014428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).