(2S)-N-[(1S)-2-[(2S)-2-[4-(2-tert-butylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide

C115H144F3N17O11S4 — CID 158608890

About (2S)-N-[(1S)-2-[(2S)-2-[4-(2-tert-butylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide

(2S)-N-[(1S)-2-[(2S)-2-[4-(2-tert-butylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide (PubChem CID 158608890) has the molecular formula C115H144F3N17O11S4 and a molecular weight of 2125.79 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2S)-2-[4-(2-tert-butylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-2-[(2S)-2-[4-(2-tert-butylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide
• PubChem CID: 158608890
• Molecular Formula: C115H144F3N17O11S4
• Molecular Weight: 2125.79 g/mol
• Exact Mass: 2124.01
• IUPAC Name: (2S)-N-[(1S)-2-[(2S)-2-[4-(2-tert-butylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(C(F)(F)F)nc3ccccc23)cs1)C1CCOCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C2=NCc3ccccc32)cs1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C2=NCc3ccccc32)cs1)C1CCOCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(C(C)(C)C)nc3ccccc23)cs1)C1CCOCC1
• InChI: InChI=1S/C31H41N5O3S.C29H33F3N4O3S.C28H36N4O2S.C27H34N4O3S/c1-19(32-5)28(37)35-27(20-12-15-39-16-13-20)30(38)36-14-8-11-25(36)29-34-24(18-40-29)22-17-26(31(2,3)4)33-23-10-7-6-9-21(22)23;1-3-17(2)26(37)35-25(18-10-13-39-14-11-18)28(38)36-12-6-9-23(36)27-34-22(16-40-27)20-15-24(29(30,31)32)33-21-8-5-4-7-19(20)21;1-3-18(2)26(33)31-24(19-10-5-4-6-11-19)28(34)32-15-9-14-23(32)27-30-22(17-35-27)25-21-13-8-7-12-20(21)16-29-25;1-3-17(2)25(32)30-23(18-10-13-34-14-11-18)27(33)31-12-6-9-22(31)26-29-21(16-35-26)24-20-8-5-4-7-19(20)15-28-24/h6-7,9-10,17-20,25,27,32H,8,11-16H2,1-5H3,(H,35,37);4-5,7-8,15-18,23,25H,3,6,9-14H2,1-2H3,(H,35,37);7-8,12-13,17-19,23-24H,3-6,9-11,14-16H2,1-2H3,(H,31,33);4-5,7-8,16-18,22-23H,3,6,9-15H2,1-2H3,(H,30,32)/t19-,25-,27-;17-,23+,25+;18-,23+,24+;17-,22+,23+/m0111/s1
• InChIKey: HWOSSBPYXWABLU-WRUQLTCCSA-N
• XLogP: 20.22
• TPSA: 339.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2125.79
LogP ≤ 5	20.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-(2-tert-butylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide?

The IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-(2-tert-butylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide (CID 158608890) is (2S)-N-[(1S)-2-[(2S)-2-[4-(2-tert-butylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide.

What is the SMILES notation for (2S)-N-[(1S)-2-[(2S)-2-[4-(2-tert-butylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide?

The canonical SMILES for (2S)-N-[(1S)-2-[(2S)-2-[4-(2-tert-butylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(C(F)(F)F)nc3ccccc23)cs1)C1CCOCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C2=NCc3ccccc32)cs1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C2=NCc3ccccc32)cs1)C1CCOCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(C(C)(C)C)nc3ccccc23)cs1)C1CCOCC1.

What is the InChIKey of (2S)-N-[(1S)-2-[(2S)-2-[4-(2-tert-butylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide?

The InChIKey is HWOSSBPYXWABLU-WRUQLTCCSA-N. The full InChI is InChI=1S/C31H41N5O3S.C29H33F3N4O3S.C28H36N4O2S.C27H34N4O3S/c1-19(32-5)28(37)35-27(20-12-15-39-16-13-20)30(38)36-14-8-11-25(36)29-34-24(18-40-29)22-17-26(31(2,3)4)33-23-10-7-6-9-21(22)23;1-3-17(2)26(37)35-25(18-10-13-39-14-11-18)28(38)36-12-6-9-23(36)27-34-22(16-40-27)20-15-24(29(30,31)32)33-21-8-5-4-7-19(20)21;1-3-18(2)26(33)31-24(19-10-5-4-6-11-19)28(34)32-15-9-14-23(32)27-30-22(17-35-27)25-21-13-8-7-12-20(21)16-29-25;1-3-17(2)25(32)30-23(18-10-13-34-14-11-18)27(33)31-12-6-9-22(31)26-29-21(16-35-26)24-20-8-5-4-7-19(20)15-28-24/h6-7,9-10,17-20,25,27,32H,8,11-16H2,1-5H3,(H,35,37);4-5,7-8,15-18,23,25H,3,6,9-14H2,1-2H3,(H,35,37);7-8,12-13,17-19,23-24H,3-6,9-11,14-16H2,1-2H3,(H,31,33);4-5,7-8,16-18,22-23H,3,6,9-15H2,1-2H3,(H,30,32)/t19-,25-,27-;17-,23+,25+;18-,23+,24+;17-,22+,23+/m0111/s1.

What are the key properties of (2S)-N-[(1S)-2-[(2S)-2-[4-(2-tert-butylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide?

(2S)-N-[(1S)-2-[(2S)-2-[4-(2-tert-butylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide has a molecular weight of 2125.79 g/mol, XLogP of 20.22, 28 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-2-[(2S)-2-[4-(2-tert-butylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(3H-isoindol-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide is sourced from PubChem (CID 158608890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).