(2R)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-4-methylpentan-1-one

C27H39N3O2S — CID 159302394

IUPAC(2R)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-4-methylpentan-1-one
SMILESC=C(NCc1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CC(C)C)C(C)(C)C
InChIInChI=1S/C27H39N3O2S/c1-17(2)12-23(27(5,6)7)26(32)30-15-22(31)13-24(30)18(3)28-14-20-8-10-21(11-9-20)25-19(4)29-16-33-25/h8-11,16-17,22-24,28,31H,3,12-15H2,1-2,4-7H3/t22-,23+,24+/m1/s1
InChIKeyLBMNNYMINMWXDA-SGNDLWITSA-N
MW469.70 g/mol
LogP5.39
Rot. Bonds8

About (2R)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-4-methylpentan-1-one

(2R)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-4-methylpentan-1-one (PubChem CID 159302394) has the molecular formula C27H39N3O2S and a molecular weight of 469.70 g/mol. Its IUPAC name is (2R)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name(2R)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-4-methylpentan-1-one
PubChem CID159302394
Molecular FormulaC27H39N3O2S
Molecular Weight469.70 g/mol
Exact Mass469.28
IUPAC Name(2R)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-4-methylpentan-1-one
SMILESC=C(NCc1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CC(C)C)C(C)(C)C
InChIInChI=1S/C27H39N3O2S/c1-17(2)12-23(27(5,6)7)26(32)30-15-22(31)13-24(30)18(3)28-14-20-8-10-21(11-9-20)25-19(4)29-16-33-25/h8-11,16-17,22-24,28,31H,3,12-15H2,1-2,4-7H3/t22-,23+,24+/m1/s1
InChIKeyLBMNNYMINMWXDA-SGNDLWITSA-N
XLogP5.39
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.70
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-4-methylpentan-1-one with MolForge

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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
(2S)-2-tert-butyl-1-[(2S,4R)-2-[1-[[4-(3,5-dimethyl-2H-pyrrol-4-yl)phenyl]methylamino]ethenyl]-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one
CID 167682983
(2S,4S)-1-[(2S)-2-ethyl-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 157298407
1-(2-tert-butylhexanoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170133217
(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
tert-butyl (3S)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 158840802
(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
4-hydroxy-1-(2-methylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170171241
(2S,4R)-N-[[2-acetamido-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-tert-butyl-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 167686167
(2S,4R)-1-[(2S)-11-amino-2-tert-butyl-4-oxoundecanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 157375697
(8S)-8-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-9,9-dimethyl-6-oxodecanoic acid
CID 163791696

Frequently Asked Questions

What is the IUPAC name of (2R)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-4-methylpentan-1-one?
The IUPAC name of (2R)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-4-methylpentan-1-one (CID 159302394) is (2R)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for (2R)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-4-methylpentan-1-one?
The canonical SMILES for (2R)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-4-methylpentan-1-one is C=C(NCc1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CC(C)C)C(C)(C)C.
What is the InChIKey of (2R)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-4-methylpentan-1-one?
The InChIKey is LBMNNYMINMWXDA-SGNDLWITSA-N. The full InChI is InChI=1S/C27H39N3O2S/c1-17(2)12-23(27(5,6)7)26(32)30-15-22(31)13-24(30)18(3)28-14-20-8-10-21(11-9-20)25-19(4)29-16-33-25/h8-11,16-17,22-24,28,31H,3,12-15H2,1-2,4-7H3/t22-,23+,24+/m1/s1.
What are the key properties of (2R)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-4-methylpentan-1-one?
(2R)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-4-methylpentan-1-one has a molecular weight of 469.70 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 159302394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).