(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;bis((2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(4-hydroxy-4-methylcyclohexyl)-2-oxoethyl]-2-(methylamino)propanamide);(2S)-N-[(1S)-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide

C115H142F2N18O11S4 — CID 158644867

About (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;bis((2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(4-hydroxy-4-methylcyclohexyl)-2-oxoethyl]-2-(methylamino)propanamide);(2S)-N-[(1S)-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;bis((2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(4-hydroxy-4-methylcyclohexyl)-2-oxoethyl]-2-(methylamino)propanamide);(2S)-N-[(1S)-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 158644867) has the molecular formula C115H142F2N18O11S4 and a molecular weight of 2118.78 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;bis((2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(4-hydroxy-4-methylcyclohexyl)-2-oxoethyl]-2-(methylamino)propanamide);(2S)-N-[(1S)-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;bis((2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(4-hydroxy-4-methylcyclohexyl)-2-oxoethyl]-2-(methylamino)propanamide);(2S)-N-[(1S)-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 158644867
• Molecular Formula: C115H142F2N18O11S4
• Molecular Weight: 2118.78 g/mol
• Exact Mass: 2117.00
• IUPAC Name: (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;bis((2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(4-hydroxy-4-methylcyclohexyl)-2-oxoethyl]-2-(methylamino)propanamide);(2S)-N-[(1S)-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)c3ccccc23)cs1)C1CCC(C)(O)CC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)c3ccccc23)cs1)C1CCC(C)(O)CC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cncc3ccccc23)cs1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cncc3ccccc23)cs1)C1CCOCC1
• InChI: InChI=1S/2C30H37FN4O3S.C28H35N5O2S.C27H33N5O3S/c2*1-18(32-3)27(36)34-26(19-12-14-30(2,38)15-13-19)29(37)35-16-6-9-25(35)28-33-24(17-39-28)22-10-11-23(31)21-8-5-4-7-20(21)22;1-18(29-2)26(34)32-25(19-9-4-3-5-10-19)28(35)33-14-8-13-24(33)27-31-23(17-36-27)22-16-30-15-20-11-6-7-12-21(20)22;1-17(28-2)25(33)31-24(18-9-12-35-13-10-18)27(34)32-11-5-8-23(32)26-30-22(16-36-26)21-15-29-14-19-6-3-4-7-20(19)21/h2*4-5,7-8,10-11,17-19,25-26,32,38H,6,9,12-16H2,1-3H3,(H,34,36);6-7,11-12,15-19,24-25,29H,3-5,8-10,13-14H2,1-2H3,(H,32,34);3-4,6-7,14-18,23-24,28H,5,8-13H2,1-2H3,(H,31,33)/t2*18-,19?,25-,26-,30?;18-,24-,25-;17-,23-,24-/m0000/s1
• InChIKey: IAVLCLVZDVTAFL-FMQIUFTHSA-N
• XLogP: 17.84
• TPSA: 372.79 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2118.78
LogP ≤ 5	17.84
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;bis((2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(4-hydroxy-4-methylcyclohexyl)-2-oxoethyl]-2-(methylamino)propanamide);(2S)-N-[(1S)-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;bis((2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(4-hydroxy-4-methylcyclohexyl)-2-oxoethyl]-2-(methylamino)propanamide);(2S)-N-[(1S)-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide (CID 158644867) is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;bis((2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(4-hydroxy-4-methylcyclohexyl)-2-oxoethyl]-2-(methylamino)propanamide);(2S)-N-[(1S)-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;bis((2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(4-hydroxy-4-methylcyclohexyl)-2-oxoethyl]-2-(methylamino)propanamide);(2S)-N-[(1S)-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;bis((2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(4-hydroxy-4-methylcyclohexyl)-2-oxoethyl]-2-(methylamino)propanamide);(2S)-N-[(1S)-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)c3ccccc23)cs1)C1CCC(C)(O)CC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)c3ccccc23)cs1)C1CCC(C)(O)CC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cncc3ccccc23)cs1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cncc3ccccc23)cs1)C1CCOCC1.

What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;bis((2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(4-hydroxy-4-methylcyclohexyl)-2-oxoethyl]-2-(methylamino)propanamide);(2S)-N-[(1S)-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is IAVLCLVZDVTAFL-FMQIUFTHSA-N. The full InChI is InChI=1S/2C30H37FN4O3S.C28H35N5O2S.C27H33N5O3S/c2*1-18(32-3)27(36)34-26(19-12-14-30(2,38)15-13-19)29(37)35-16-6-9-25(35)28-33-24(17-39-28)22-10-11-23(31)21-8-5-4-7-20(21)22;1-18(29-2)26(34)32-25(19-9-4-3-5-10-19)28(35)33-14-8-13-24(33)27-31-23(17-36-27)22-16-30-15-20-11-6-7-12-21(20)22;1-17(28-2)25(33)31-24(18-9-12-35-13-10-18)27(34)32-11-5-8-23(32)26-30-22(16-36-26)21-15-29-14-19-6-3-4-7-20(19)21/h2*4-5,7-8,10-11,17-19,25-26,32,38H,6,9,12-16H2,1-3H3,(H,34,36);6-7,11-12,15-19,24-25,29H,3-5,8-10,13-14H2,1-2H3,(H,32,34);3-4,6-7,14-18,23-24,28H,5,8-13H2,1-2H3,(H,31,33)/t2*18-,19?,25-,26-,30?;18-,24-,25-;17-,23-,24-/m0000/s1.

What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;bis((2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(4-hydroxy-4-methylcyclohexyl)-2-oxoethyl]-2-(methylamino)propanamide);(2S)-N-[(1S)-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide?

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;bis((2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(4-hydroxy-4-methylcyclohexyl)-2-oxoethyl]-2-(methylamino)propanamide);(2S)-N-[(1S)-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 2118.78 g/mol, XLogP of 17.84, 28 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;bis((2S)-N-[(1S)-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(4-hydroxy-4-methylcyclohexyl)-2-oxoethyl]-2-(methylamino)propanamide);(2S)-N-[(1S)-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 158644867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).