(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;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(1-methyl-2-oxoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(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)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(1-methyl-2-oxoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide

C115H144FN19O12S4 — CID 158719729

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;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(1-methyl-2-oxoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(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)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(1-methyl-2-oxoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]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;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(1-methyl-2-oxoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(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)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(1-methyl-2-oxoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide (PubChem CID 158719729) has the molecular formula C115H144FN19O12S4 and a molecular weight of 2131.80 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;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(1-methyl-2-oxoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(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)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(1-methyl-2-oxoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]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;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(1-methyl-2-oxoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(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)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(1-methyl-2-oxoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide
• PubChem CID: 158719729
• Molecular Formula: C115H144FN19O12S4
• Molecular Weight: 2131.80 g/mol
• Exact Mass: 2130.01
• 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;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(1-methyl-2-oxoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(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)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(1-methyl-2-oxoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(=O)n(C)c3ccccc23)cs1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(=O)n(C)c3ccccc23)cs1)C1CCOCC1.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
• InChI: InChI=1S/C30H37FN4O3S.C29H37N5O3S.C28H35N5O4S.C28H35N5O2S/c1-18(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(30-2)27(36)32-26(19-10-5-4-6-11-19)29(37)34-15-9-14-24(34)28-31-22(17-38-28)21-16-25(35)33(3)23-13-8-7-12-20(21)23;1-17(29-2)26(35)31-25(18-10-13-37-14-11-18)28(36)33-12-6-9-23(33)27-30-21(16-38-27)20-15-24(34)32(3)22-8-5-4-7-19(20)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/h4-5,7-8,10-11,17-19,25-26,32,38H,6,9,12-16H2,1-3H3,(H,34,36);7-8,12-13,16-19,24,26,30H,4-6,9-11,14-15H2,1-3H3,(H,32,36);4-5,7-8,15-18,23,25,29H,6,9-14H2,1-3H3,(H,31,35);6-7,11-12,15-19,24-25,29H,3-5,8-10,13-14H2,1-2H3,(H,32,34)/t18-,19?,25-,26-,30?;18-,24-,26-;17-,23-,25-;18-,24-,25-/m0000/s1
• InChIKey: IJTKOIGXXHOMPT-DBFRCSIQSA-N
• XLogP: 16.34
• TPSA: 383.67 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2131.80
LogP ≤ 5	16.34
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

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;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(1-methyl-2-oxoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(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)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(1-methyl-2-oxoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]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;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(1-methyl-2-oxoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(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)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(1-methyl-2-oxoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide (CID 158719729) 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;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(1-methyl-2-oxoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(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)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(1-methyl-2-oxoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]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;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(1-methyl-2-oxoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(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)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(1-methyl-2-oxoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]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;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(1-methyl-2-oxoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(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)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(1-methyl-2-oxoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(=O)n(C)c3ccccc23)cs1)C1CCCCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(=O)n(C)c3ccccc23)cs1)C1CCOCC1.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.

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;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(1-methyl-2-oxoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(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)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(1-methyl-2-oxoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide?

The InChIKey is IJTKOIGXXHOMPT-DBFRCSIQSA-N. The full InChI is InChI=1S/C30H37FN4O3S.C29H37N5O3S.C28H35N5O4S.C28H35N5O2S/c1-18(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(30-2)27(36)32-26(19-10-5-4-6-11-19)29(37)34-15-9-14-24(34)28-31-22(17-38-28)21-16-25(35)33(3)23-13-8-7-12-20(21)23;1-17(29-2)26(35)31-25(18-10-13-37-14-11-18)28(36)33-12-6-9-23(33)27-30-21(16-38-27)20-15-24(34)32(3)22-8-5-4-7-19(20)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/h4-5,7-8,10-11,17-19,25-26,32,38H,6,9,12-16H2,1-3H3,(H,34,36);7-8,12-13,16-19,24,26,30H,4-6,9-11,14-15H2,1-3H3,(H,32,36);4-5,7-8,15-18,23,25,29H,6,9-14H2,1-3H3,(H,31,35);6-7,11-12,15-19,24-25,29H,3-5,8-10,13-14H2,1-2H3,(H,32,34)/t18-,19?,25-,26-,30?;18-,24-,26-;17-,23-,25-;18-,24-,25-/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;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(1-methyl-2-oxoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(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)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(1-methyl-2-oxoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]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;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(1-methyl-2-oxoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(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)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(1-methyl-2-oxoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide has a molecular weight of 2131.80 g/mol, XLogP of 16.34, 28 rotatable bonds, 9 hydrogen bond donors, and 27 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;(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(1-methyl-2-oxoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;(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)-2-(methylamino)-N-[(1S)-2-[(2S)-2-[4-(1-methyl-2-oxoquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide is sourced from PubChem (CID 158719729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).