[(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

C25H31N5O4S — CID 175149484

IUPAC[(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
SMILESCc1ncsc1-c1ccc(Cc2cnc([C@@H]3C[C@@H](O)CN3C(=O)[C@@H](OC(N)=O)C(C)(C)C)[nH]2)cc1
InChIInChI=1S/C25H31N5O4S/c1-14-20(35-13-28-14)16-7-5-15(6-8-16)9-17-11-27-22(29-17)19-10-18(31)12-30(19)23(32)21(25(2,3)4)34-24(26)33/h5-8,11,13,18-19,21,31H,9-10,12H2,1-4H3,(H2,26,33)(H,27,29)/t18-,19+,21-/m1/s1
InChIKeySNCCAYRJDQOOHM-SVFBPWRDSA-N
MW497.62 g/mol
LogP3.58
Rot. Bonds6

About [(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

[(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 (PubChem CID 175149484) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID175149484
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC Name[(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
SMILESCc1ncsc1-c1ccc(Cc2cnc([C@@H]3C[C@@H](O)CN3C(=O)[C@@H](OC(N)=O)C(C)(C)C)[nH]2)cc1
InChIInChI=1S/C25H31N5O4S/c1-14-20(35-13-28-14)16-7-5-15(6-8-16)9-17-11-27-22(29-17)19-10-18(31)12-30(19)23(32)21(25(2,3)4)34-24(26)33/h5-8,11,13,18-19,21,31H,9-10,12H2,1-4H3,(H2,26,33)(H,27,29)/t18-,19+,21-/m1/s1
InChIKeySNCCAYRJDQOOHM-SVFBPWRDSA-N
XLogP3.58
TPSA134.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

[(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]carbamic acid
CID 146502337
tert-butyl N-[(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 146502055
[(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
tert-butyl (2S,4R)-4-hydroxy-2-[5-[[3-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 156873479
2-amino-1-[(2S,4R)-4-hydroxy-2-[5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 146501957
ethane;1-[4-hydroxy-2-[5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 176976586
[(2S)-1-[(2S,4R)-2-(5-benzyl-1H-imidazol-2-yl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 146502278
[1-[(2S,4R)-4-methoxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate
CID 175122163
2-amino-3,3,3-trifluoro-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]propan-1-one
CID 157064546
(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
(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
2-amino-1-[4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 165027112

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ncsc1-c1ccc(Cc2cnc([C@@H]3C[C@@H](O)CN3C(=O)[C@@H](OC(N)=O)C(C)(C)C)[nH]2)cc1.
What is the InChIKey of [(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?
The InChIKey is SNCCAYRJDQOOHM-SVFBPWRDSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-14-20(35-13-28-14)16-7-5-15(6-8-16)9-17-11-27-22(29-17)19-10-18(31)12-30(19)23(32)21(25(2,3)4)34-24(26)33/h5-8,11,13,18-19,21,31H,9-10,12H2,1-4H3,(H2,26,33)(H,27,29)/t18-,19+,21-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 497.62 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 175149484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).