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

C24H30N4O2S2 — CID 146501957

IUPAC2-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
SMILESCc1ncsc1-c1ccc(Cc2cnc([C@@H]3C[C@@H](O)CN3C(=O)C(N)C(C)(C)C)s2)cc1
InChIInChI=1S/C24H30N4O2S2/c1-14-20(31-13-27-14)16-7-5-15(6-8-16)9-18-11-26-22(32-18)19-10-17(29)12-28(19)23(30)21(25)24(2,3)4/h5-8,11,13,17,19,21,29H,9-10,12,25H2,1-4H3/t17-,19+,21?/m1/s1
InChIKeyRIGMBWPFYHLTMZ-VCPDFFEISA-N
MW470.66 g/mol
LogP4.17
Rot. Bonds5

About 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

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 (PubChem CID 146501957) has the molecular formula C24H30N4O2S2 and a molecular weight of 470.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID146501957
Molecular FormulaC24H30N4O2S2
Molecular Weight470.66 g/mol
Exact Mass470.18
IUPAC Name2-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
SMILESCc1ncsc1-c1ccc(Cc2cnc([C@@H]3C[C@@H](O)CN3C(=O)C(N)C(C)(C)C)s2)cc1
InChIInChI=1S/C24H30N4O2S2/c1-14-20(31-13-27-14)16-7-5-15(6-8-16)9-18-11-26-22(32-18)19-10-17(29)12-28(19)23(30)21(25)24(2,3)4/h5-8,11,13,17,19,21,29H,9-10,12,25H2,1-4H3/t17-,19+,21?/m1/s1
InChIKeyRIGMBWPFYHLTMZ-VCPDFFEISA-N
XLogP4.17
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.66
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
(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
(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-4H-1,2-oxazol-3-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 158427616
(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
(2S)-2-amino-1-[(2R,4S)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 158567702
(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 157297672
[(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
[(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
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 135157209
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
(2S,4R)-1-[(2R)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 166643480

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncsc1-c1ccc(Cc2cnc([C@@H]3C[C@@H](O)CN3C(=O)C(N)C(C)(C)C)s2)cc1.
What is the InChIKey of 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?
The InChIKey is RIGMBWPFYHLTMZ-VCPDFFEISA-N. The full InChI is InChI=1S/C24H30N4O2S2/c1-14-20(31-13-27-14)16-7-5-15(6-8-16)9-18-11-26-22(32-18)19-10-17(29)12-28(19)23(30)21(25)24(2,3)4/h5-8,11,13,17,19,21,29H,9-10,12,25H2,1-4H3/t17-,19+,21?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 470.66 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146501957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).