(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide

C115H143N21O13S4 — CID 161082757

About (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide (PubChem CID 161082757) has the molecular formula C115H143N21O13S4 and a molecular weight of 2155.81 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide
• PubChem CID: 161082757
• Molecular Formula: C115H143N21O13S4
• Molecular Weight: 2155.81 g/mol
• Exact Mass: 2154.01
• IUPAC Name: (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)C1CCN(C(=O)CO)CC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)C1CCN(C(=O)COC)CC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)nccc2s1)C1CCOCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)ncnc2s1)C1CCCCC1
• InChI: InChI=1S/C31H39N5O4S.C30H37N5O4S.C27H34N6O2S.C27H33N5O3S/c1-20(32-2)29(38)33-27(22-14-17-35(18-15-22)26(37)19-40-3)31(39)36-16-8-12-24(36)30-34-28-23(11-7-13-25(28)41-30)21-9-5-4-6-10-21;1-19(31-2)28(38)32-26(21-13-16-34(17-14-21)25(37)18-36)30(39)35-15-7-11-23(35)29-33-27-22(10-6-12-24(27)40-29)20-8-4-3-5-9-20;1-17(28-2)24(34)31-22(19-12-7-4-8-13-19)27(35)33-15-9-14-20(33)25-32-23-21(18-10-5-3-6-11-18)29-16-30-26(23)36-25;1-17(28-2)25(33)30-23(19-11-15-35-16-12-19)27(34)32-14-6-9-20(32)26-31-24-21(36-26)10-13-29-22(24)18-7-4-3-5-8-18/h4-7,9-11,13,20,22,24,27,32H,8,12,14-19H2,1-3H3,(H,33,38);3-6,8-10,12,19,21,23,26,31,36H,7,11,13-18H2,1-2H3,(H,32,38);3,5-6,10-11,16-17,19-20,22,28H,4,7-9,12-15H2,1-2H3,(H,31,34);3-5,7-8,10,13,17,19-20,23,28H,6,9,11-12,14-16H2,1-2H3,(H,30,33)/t20-,24-,27-;19-,23-,26-;17-,20-,22-;17-,20-,23-/m0000/s1
• InChIKey: UGCWSMJZPMGRTG-DLLPATESSA-N
• XLogP: 14.19
• TPSA: 415.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 31
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2155.81
LogP ≤ 5	14.19
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide?

The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide (CID 161082757) is (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide.

What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide?

The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)C1CCN(C(=O)CO)CC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)C1CCN(C(=O)COC)CC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)nccc2s1)C1CCOCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)ncnc2s1)C1CCCCC1.

What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide?

The InChIKey is UGCWSMJZPMGRTG-DLLPATESSA-N. The full InChI is InChI=1S/C31H39N5O4S.C30H37N5O4S.C27H34N6O2S.C27H33N5O3S/c1-20(32-2)29(38)33-27(22-14-17-35(18-15-22)26(37)19-40-3)31(39)36-16-8-12-24(36)30-34-28-23(11-7-13-25(28)41-30)21-9-5-4-6-10-21;1-19(31-2)28(38)32-26(21-13-16-34(17-14-21)25(37)18-36)30(39)35-15-7-11-23(35)29-33-27-22(10-6-12-24(27)40-29)20-8-4-3-5-9-20;1-17(28-2)24(34)31-22(19-12-7-4-8-13-19)27(35)33-15-9-14-20(33)25-32-23-21(18-10-5-3-6-11-18)29-16-30-26(23)36-25;1-17(28-2)25(33)30-23(19-11-15-35-16-12-19)27(34)32-14-6-9-20(32)26-31-24-21(36-26)10-13-29-22(24)18-7-4-3-5-8-18/h4-7,9-11,13,20,22,24,27,32H,8,12,14-19H2,1-3H3,(H,33,38);3-6,8-10,12,19,21,23,26,31,36H,7,11,13-18H2,1-2H3,(H,32,38);3,5-6,10-11,16-17,19-20,22,28H,4,7-9,12-15H2,1-2H3,(H,31,34);3-5,7-8,10,13,17,19-20,23,28H,6,9,11-12,14-16H2,1-2H3,(H,30,33)/t20-,24-,27-;19-,23-,26-;17-,20-,22-;17-,20-,23-/m0000/s1.

What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide?

(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide has a molecular weight of 2155.81 g/mol, XLogP of 14.19, 31 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-hydroxyacetyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-N-[(1S)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide;(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide is sourced from PubChem (CID 161082757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).