[(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate

C25H31N5O5S — CID 155072137

IUPAC[(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate
SMILESCc1ncsc1-c1ccc([C@]2(C)N=C(C3C[C@@H](O)CN3C(=O)[C@@H](OC(N)=O)C(C)(C)C)NC2=O)cc1
InChIInChI=1S/C25H31N5O5S/c1-13-18(36-12-27-13)14-6-8-15(9-7-14)25(5)22(33)28-20(29-25)17-10-16(31)11-30(17)21(32)19(24(2,3)4)35-23(26)34/h6-9,12,16-17,19,31H,10-11H2,1-5H3,(H2,26,34)(H,28,29,33)/t16-,17?,19-,25+/m1/s1
InChIKeyXZRRYRMDWNTITQ-VHJDYRPESA-N
MW513.62 g/mol
LogP2.33
Rot. Bonds5

About [(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate

[(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate (PubChem CID 155072137) has the molecular formula C25H31N5O5S and a molecular weight of 513.62 g/mol. Its IUPAC name is [(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate
PubChem CID155072137
Molecular FormulaC25H31N5O5S
Molecular Weight513.62 g/mol
Exact Mass513.20
IUPAC Name[(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate
SMILESCc1ncsc1-c1ccc([C@]2(C)N=C(C3C[C@@H](O)CN3C(=O)[C@@H](OC(N)=O)C(C)(C)C)NC2=O)cc1
InChIInChI=1S/C25H31N5O5S/c1-13-18(36-12-27-13)14-6-8-15(9-7-14)25(5)22(33)28-20(29-25)17-10-16(31)11-30(17)21(32)19(24(2,3)4)35-23(26)34/h6-9,12,16-17,19,31H,10-11H2,1-5H3,(H2,26,34)(H,28,29,33)/t16-,17?,19-,25+/m1/s1
InChIKeyXZRRYRMDWNTITQ-VHJDYRPESA-N
XLogP2.33
TPSA147.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate with MolForge

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Related Compounds

(4S)-2-[(2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
CID 155072140
N-[1-[(2S,4R)-4-hydroxy-2-[4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
CID 166771180
tert-butyl (4R)-4-hydroxy-2-[4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 157064053
(4S)-2-[(4R)-4-hydroxy-1-[(2S)-3-methyl-2-(1-methyltriazol-4-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
CID 166779169
(4S)-2-[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
CID 142572484
5-[1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-one
CID 142572522
(4R)-2-[(2S,4R)-4-hydroxy-1-[(2R)-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
CID 159593323
[(2S)-1-[(2S,4R)-4-hydroxy-2-[5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate
CID 175149484
(4S)-2-[(2R,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
CID 142572468
(4S)-2-[(4R)-1-[2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one;hydrochloride
CID 162468917
(4S)-2-[(2R,4R)-4-hydroxy-1-[(2S)-1-methylsulfonylpiperidine-2-carbonyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
CID 142572423
(4S)-2-[(4R)-4-hydroxy-1-[(2S)-1-methylsulfonylpiperidine-2-carbonyl]pyrrolidin-2-yl]-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-5-one
CID 142572827

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate?
The IUPAC name of [(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate (CID 155072137) is [(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate.
What is the SMILES notation for [(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate?
The canonical SMILES for [(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate is Cc1ncsc1-c1ccc([C@]2(C)N=C(C3C[C@@H](O)CN3C(=O)[C@@H](OC(N)=O)C(C)(C)C)NC2=O)cc1.
What is the InChIKey of [(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate?
The InChIKey is XZRRYRMDWNTITQ-VHJDYRPESA-N. The full InChI is InChI=1S/C25H31N5O5S/c1-13-18(36-12-27-13)14-6-8-15(9-7-14)25(5)22(33)28-20(29-25)17-10-16(31)11-30(17)21(32)19(24(2,3)4)35-23(26)34/h6-9,12,16-17,19,31H,10-11H2,1-5H3,(H2,26,34)(H,28,29,33)/t16-,17?,19-,25+/m1/s1.
What are the key properties of [(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate?
[(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate has a molecular weight of 513.62 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4R)-4-hydroxy-2-[(4S)-4-methyl-4-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate is sourced from PubChem (CID 155072137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).