(2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(3S)-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]ethyl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;ethane;(2S,4S)-4-hydroxy-1-[(2S)-2-[2-[(3S)-3-[[4-(1H-indol-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;sulfane

C88H141N15O6S12 — CID 165070573

IUPAC(2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(3S)-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]ethyl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;ethane;(2S,4S)-4-hydroxy-1-[(2S)-2-[2-[(3S)-3-[[4-(1H-indol-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;sulfane
SMILESCC.CC.CC.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](CCN2CCC[C@H](Nc3nccc(-c4cc5ccccc5[nH]4)n3)C2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](CCN2CCC[C@H](Nc3nccc(-c4ccccc4)n3)C2)C(C)(C)C)cc1.S.S.S.S.S.S.S.S.S.S
InChIInChI=1S/C42H52N8O3S.C40H51N7O3S.3C2H6.10H2S/c1-26(28-12-14-29(15-13-28)38-27(2)44-25-54-38)45-39(52)37-22-32(51)24-50(37)40(53)33(42(3,4)5)17-20-49-19-8-10-31(23-49)46-41-43-18-16-35(48-41)36-21-30-9-6-7-11-34(30)47-36;1-26(28-13-15-30(16-14-28)36-27(2)42-25-51-36)43-37(49)35-22-32(48)24-47(35)38(50)33(40(3,4)5)18-21-46-20-9-12-31(23-46)44-39-41-19-17-34(45-39)29-10-7-6-8-11-29;3*1-2;;;;;;;;;;/h6-7,9,11-16,18,21,25-26,31-33,37,47,51H,8,10,17,19-20,22-24H2,1-5H3,(H,45,52)(H,43,46,48);6-8,10-11,13-17,19,25-26,31-33,35,48H,9,12,18,20-24H2,1-5H3,(H,43,49)(H,41,44,45);3*1-2H3;10*1H2/t26-,31-,32-,33+,37-;26-,31-,32-,33+,35-;;;;;;;;;;;;;/m00............./s1
InChIKeySRKRRJCZCHRWSI-UKJILCCUSA-N
MW1890.00 g/mol
LogP17.37
Rot. Bonds22

About (2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(3S)-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]ethyl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;ethane;(2S,4S)-4-hydroxy-1-[(2S)-2-[2-[(3S)-3-[[4-(1H-indol-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;sulfane

(2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(3S)-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]ethyl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;ethane;(2S,4S)-4-hydroxy-1-[(2S)-2-[2-[(3S)-3-[[4-(1H-indol-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;sulfane (PubChem CID 165070573) has the molecular formula C88H141N15O6S12 and a molecular weight of 1890.00 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(3S)-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]ethyl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;ethane;(2S,4S)-4-hydroxy-1-[(2S)-2-[2-[(3S)-3-[[4-(1H-indol-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;sulfane.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(3S)-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]ethyl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;ethane;(2S,4S)-4-hydroxy-1-[(2S)-2-[2-[(3S)-3-[[4-(1H-indol-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;sulfane
PubChem CID165070573
Molecular FormulaC88H141N15O6S12
Molecular Weight1890.00 g/mol
Exact Mass1887.78
IUPAC Name(2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(3S)-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]ethyl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;ethane;(2S,4S)-4-hydroxy-1-[(2S)-2-[2-[(3S)-3-[[4-(1H-indol-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;sulfane
SMILESCC.CC.CC.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](CCN2CCC[C@H](Nc3nccc(-c4cc5ccccc5[nH]4)n3)C2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](CCN2CCC[C@H](Nc3nccc(-c4ccccc4)n3)C2)C(C)(C)C)cc1.S.S.S.S.S.S.S.S.S.S
InChIInChI=1S/C42H52N8O3S.C40H51N7O3S.3C2H6.10H2S/c1-26(28-12-14-29(15-13-28)38-27(2)44-25-54-38)45-39(52)37-22-32(51)24-50(37)40(53)33(42(3,4)5)17-20-49-19-8-10-31(23-49)46-41-43-18-16-35(48-41)36-21-30-9-6-7-11-34(30)47-36;1-26(28-13-15-30(16-14-28)36-27(2)42-25-51-36)43-37(49)35-22-32(48)24-47(35)38(50)33(40(3,4)5)18-21-46-20-9-12-31(23-46)44-39-41-19-17-34(45-39)29-10-7-6-8-11-29;3*1-2;;;;;;;;;;/h6-7,9,11-16,18,21,25-26,31-33,37,47,51H,8,10,17,19-20,22-24H2,1-5H3,(H,45,52)(H,43,46,48);6-8,10-11,13-17,19,25-26,31-33,35,48H,9,12,18,20-24H2,1-5H3,(H,43,49)(H,41,44,45);3*1-2H3;10*1H2/t26-,31-,32-,33+,37-;26-,31-,32-,33+,35-;;;;;;;;;;;;;/m00............./s1
InChIKeySRKRRJCZCHRWSI-UKJILCCUSA-N
XLogP17.37
TPSA262.95 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001890.00
LogP ≤ 517.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Analyze (2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(3S)-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]ethyl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;ethane;(2S,4S)-4-hydroxy-1-[(2S)-2-[2-[(3S)-3-[[4-(1H-indol-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;sulfane with MolForge

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Related Compounds

ethane;(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide;methane
CID 163604172
(2S,4S)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide
CID 162006900
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
(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide;methane;2-methylpropane
CID 158186210
(2S,4R)-1-[(2R)-2-(cyclopropylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 154684252
(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
(4R)-1-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 164992764
(2S,4R)-1-(3,3-dimethyl-2-propan-2-ylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 167092559
(2S,4S)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155188741
3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propylcarbamic acid
CID 155011871
(2R,4R)-1-[(2S)-2-(tert-butylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 158069000
(4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 168750480

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(3S)-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]ethyl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;ethane;(2S,4S)-4-hydroxy-1-[(2S)-2-[2-[(3S)-3-[[4-(1H-indol-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;sulfane?
The IUPAC name of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(3S)-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]ethyl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;ethane;(2S,4S)-4-hydroxy-1-[(2S)-2-[2-[(3S)-3-[[4-(1H-indol-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;sulfane (CID 165070573) is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(3S)-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]ethyl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;ethane;(2S,4S)-4-hydroxy-1-[(2S)-2-[2-[(3S)-3-[[4-(1H-indol-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;sulfane.
What is the SMILES notation for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(3S)-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]ethyl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;ethane;(2S,4S)-4-hydroxy-1-[(2S)-2-[2-[(3S)-3-[[4-(1H-indol-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;sulfane?
The canonical SMILES for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(3S)-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]ethyl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;ethane;(2S,4S)-4-hydroxy-1-[(2S)-2-[2-[(3S)-3-[[4-(1H-indol-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;sulfane is CC.CC.CC.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](CCN2CCC[C@H](Nc3nccc(-c4cc5ccccc5[nH]4)n3)C2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](CCN2CCC[C@H](Nc3nccc(-c4ccccc4)n3)C2)C(C)(C)C)cc1.S.S.S.S.S.S.S.S.S.S.
What is the InChIKey of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(3S)-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]ethyl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;ethane;(2S,4S)-4-hydroxy-1-[(2S)-2-[2-[(3S)-3-[[4-(1H-indol-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;sulfane?
The InChIKey is SRKRRJCZCHRWSI-UKJILCCUSA-N. The full InChI is InChI=1S/C42H52N8O3S.C40H51N7O3S.3C2H6.10H2S/c1-26(28-12-14-29(15-13-28)38-27(2)44-25-54-38)45-39(52)37-22-32(51)24-50(37)40(53)33(42(3,4)5)17-20-49-19-8-10-31(23-49)46-41-43-18-16-35(48-41)36-21-30-9-6-7-11-34(30)47-36;1-26(28-13-15-30(16-14-28)36-27(2)42-25-51-36)43-37(49)35-22-32(48)24-47(35)38(50)33(40(3,4)5)18-21-46-20-9-12-31(23-46)44-39-41-19-17-34(45-39)29-10-7-6-8-11-29;3*1-2;;;;;;;;;;/h6-7,9,11-16,18,21,25-26,31-33,37,47,51H,8,10,17,19-20,22-24H2,1-5H3,(H,45,52)(H,43,46,48);6-8,10-11,13-17,19,25-26,31-33,35,48H,9,12,18,20-24H2,1-5H3,(H,43,49)(H,41,44,45);3*1-2H3;10*1H2/t26-,31-,32-,33+,37-;26-,31-,32-,33+,35-;;;;;;;;;;;;;/m00............./s1.
What are the key properties of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(3S)-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]ethyl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;ethane;(2S,4S)-4-hydroxy-1-[(2S)-2-[2-[(3S)-3-[[4-(1H-indol-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;sulfane?
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(3S)-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]ethyl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;ethane;(2S,4S)-4-hydroxy-1-[(2S)-2-[2-[(3S)-3-[[4-(1H-indol-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;sulfane has a molecular weight of 1890.00 g/mol, XLogP of 17.37, 22 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[2-[(3S)-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]ethyl]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;ethane;(2S,4S)-4-hydroxy-1-[(2S)-2-[2-[(3S)-3-[[4-(1H-indol-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]ethyl]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;sulfane is sourced from PubChem (CID 165070573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).