(2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(4-methylphenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide

C121H152N14O12S4 — CID 158963429

About (2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(4-methylphenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide

(2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(4-methylphenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide (PubChem CID 158963429) has the molecular formula C121H152N14O12S4 and a molecular weight of 2122.90 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(4-methylphenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(4-methylphenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide
• PubChem CID: 158963429
• Molecular Formula: C121H152N14O12S4
• Molecular Weight: 2122.90 g/mol
• Exact Mass: 2121.06
• IUPAC Name: (2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(4-methylphenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccc(C)cc3)nccc2s1)C1CCOCC1.C[C@@H](CCCO)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)C1CCCCC1.C[C@@H](CCCO)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)nccc2s1)C1CCCCC1.C[C@H](CCCO)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)C1CCCCC1
• InChI: InChI=1S/2C31H39N3O3S.C30H38N4O3S.C29H36N4O3S/c2*1-21(11-10-20-35)29(36)32-27(23-14-6-3-7-15-23)31(37)34-19-9-17-25(34)30-33-28-24(16-8-18-26(28)38-30)22-12-4-2-5-13-22;1-20(10-9-19-35)28(36)32-26(22-13-6-3-7-14-22)30(37)34-18-8-15-23(34)29-33-27-24(38-29)16-17-31-25(27)21-11-4-2-5-12-21;1-4-19(3)27(34)31-25(21-12-16-36-17-13-21)29(35)33-15-5-6-22(33)28-32-26-23(37-28)11-14-30-24(26)20-9-7-18(2)8-10-20/h2*2,4-5,8,12-13,16,18,21,23,25,27,35H,3,6-7,9-11,14-15,17,19-20H2,1H3,(H,32,36);2,4-5,11-12,16-17,20,22-23,26,35H,3,6-10,13-15,18-19H2,1H3,(H,32,36);7-11,14,19,21-22,25H,4-6,12-13,15-17H2,1-3H3,(H,31,34)/t21-,25+,27+;21-,25-,27-;20-,23-,26-;19-,22+,25+/m1001/s1
• InChIKey: JMXDBGYGCLCVLR-ONYYABISSA-N
• XLogP: 22.98
• TPSA: 344.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 34
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2122.90
LogP ≤ 5	22.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(4-methylphenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide?

The IUPAC name of (2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(4-methylphenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide (CID 158963429) is (2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(4-methylphenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide.

What is the SMILES notation for (2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(4-methylphenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide?

The canonical SMILES for (2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(4-methylphenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccc(C)cc3)nccc2s1)C1CCOCC1.C[C@@H](CCCO)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)C1CCCCC1.C[C@@H](CCCO)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)nccc2s1)C1CCCCC1.C[C@H](CCCO)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)C1CCCCC1.

What is the InChIKey of (2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(4-methylphenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide?

The InChIKey is JMXDBGYGCLCVLR-ONYYABISSA-N. The full InChI is InChI=1S/2C31H39N3O3S.C30H38N4O3S.C29H36N4O3S/c2*1-21(11-10-20-35)29(36)32-27(23-14-6-3-7-15-23)31(37)34-19-9-17-25(34)30-33-28-24(16-8-18-26(28)38-30)22-12-4-2-5-13-22;1-20(10-9-19-35)28(36)32-26(22-13-6-3-7-14-22)30(37)34-18-8-15-23(34)29-33-27-24(38-29)16-17-31-25(27)21-11-4-2-5-12-21;1-4-19(3)27(34)31-25(21-12-16-36-17-13-21)29(35)33-15-5-6-22(33)28-32-26-23(37-28)11-14-30-24(26)20-9-7-18(2)8-10-20/h2*2,4-5,8,12-13,16,18,21,23,25,27,35H,3,6-7,9-11,14-15,17,19-20H2,1H3,(H,32,36);2,4-5,11-12,16-17,20,22-23,26,35H,3,6-10,13-15,18-19H2,1H3,(H,32,36);7-11,14,19,21-22,25H,4-6,12-13,15-17H2,1-3H3,(H,31,34)/t21-,25+,27+;21-,25-,27-;20-,23-,26-;19-,22+,25+/m1001/s1.

What are the key properties of (2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(4-methylphenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide?

(2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(4-methylphenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide has a molecular weight of 2122.90 g/mol, XLogP of 22.98, 34 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-5-hydroxy-2-methylpentanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(4-methylphenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide is sourced from PubChem (CID 158963429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).