(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-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-methylbutanamide;(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;(2R)-2-methyl-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]butanamide

C118H147FN16O12S4 — CID 158403938

About (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-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-methylbutanamide;(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;(2R)-2-methyl-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]butanamide

(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-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-methylbutanamide;(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;(2R)-2-methyl-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]butanamide (PubChem CID 158403938) has the molecular formula C118H147FN16O12S4 and a molecular weight of 2128.84 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-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-methylbutanamide;(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;(2R)-2-methyl-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]butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-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-methylbutanamide;(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;(2R)-2-methyl-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]butanamide
• PubChem CID: 158403938
• Molecular Formula: C118H147FN16O12S4
• Molecular Weight: 2128.84 g/mol
• Exact Mass: 2127.03
• IUPAC Name: (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-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-methylbutanamide;(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;(2R)-2-methyl-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]butanamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(=O)n(C)c3ccccc23)cs1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(=O)n(C)c3ccccc23)cs1)C1CCOCC1.CC[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(-c2ccc(F)c3ccccc23)cs1)C1CCC(C)(O)CC1
• InChI: InChI=1S/C30H37FN4O3S.C30H38N4O3S.C29H36N4O4S.C29H36N4O2S/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;1-4-19(2)28(36)32-27(20-11-6-5-7-12-20)30(37)34-16-10-15-25(34)29-31-23(18-38-29)22-17-26(35)33(3)24-14-9-8-13-21(22)24;1-4-18(2)27(35)31-26(19-11-14-37-15-12-19)29(36)33-13-7-10-24(33)28-30-22(17-38-28)21-16-25(34)32(3)23-9-6-5-8-20(21)23;1-3-19(2)27(34)32-26(20-10-5-4-6-11-20)29(35)33-15-9-14-25(33)28-31-24(18-36-28)23-17-30-16-21-12-7-8-13-22(21)23/h4-5,7-8,10-11,17-19,25-26,32,38H,6,9,12-16H2,1-3H3,(H,34,36);8-9,13-14,17-20,25,27H,4-7,10-12,15-16H2,1-3H3,(H,32,36);5-6,8-9,16-19,24,26H,4,7,10-15H2,1-3H3,(H,31,35);7-8,12-13,16-20,25-26H,3-6,9-11,14-15H2,1-2H3,(H,32,34)/t18-,19?,25-,26-,30?;19-,25+,27+;18-,24+,26+;19-,25+,26+/m0111/s1
• InChIKey: GYLCSJVKLSDOBN-AELDEYJDSA-N
• XLogP: 20.65
• TPSA: 347.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2128.84
LogP ≤ 5	20.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-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-methylbutanamide;(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;(2R)-2-methyl-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]butanamide?

The IUPAC name of (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-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-methylbutanamide;(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;(2R)-2-methyl-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]butanamide (CID 158403938) is (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-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-methylbutanamide;(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;(2R)-2-methyl-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]butanamide.

What is the SMILES notation for (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-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-methylbutanamide;(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;(2R)-2-methyl-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]butanamide?

The canonical SMILES for (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-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-methylbutanamide;(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;(2R)-2-methyl-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]butanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(=O)n(C)c3ccccc23)cs1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(=O)n(C)c3ccccc23)cs1)C1CCOCC1.CC[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(-c2ccc(F)c3ccccc23)cs1)C1CCC(C)(O)CC1.

What is the InChIKey of (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-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-methylbutanamide;(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;(2R)-2-methyl-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]butanamide?

The InChIKey is GYLCSJVKLSDOBN-AELDEYJDSA-N. The full InChI is InChI=1S/C30H37FN4O3S.C30H38N4O3S.C29H36N4O4S.C29H36N4O2S/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;1-4-19(2)28(36)32-27(20-11-6-5-7-12-20)30(37)34-16-10-15-25(34)29-31-23(18-38-29)22-17-26(35)33(3)24-14-9-8-13-21(22)24;1-4-18(2)27(35)31-26(19-11-14-37-15-12-19)29(36)33-13-7-10-24(33)28-30-22(17-38-28)21-16-25(34)32(3)23-9-6-5-8-20(21)23;1-3-19(2)27(34)32-26(20-10-5-4-6-11-20)29(35)33-15-9-14-25(33)28-31-24(18-36-28)23-17-30-16-21-12-7-8-13-22(21)23/h4-5,7-8,10-11,17-19,25-26,32,38H,6,9,12-16H2,1-3H3,(H,34,36);8-9,13-14,17-20,25,27H,4-7,10-12,15-16H2,1-3H3,(H,32,36);5-6,8-9,16-19,24,26H,4,7,10-15H2,1-3H3,(H,31,35);7-8,12-13,16-20,25-26H,3-6,9-11,14-15H2,1-2H3,(H,32,34)/t18-,19?,25-,26-,30?;19-,25+,27+;18-,24+,26+;19-,25+,26+/m0111/s1.

What are the key properties of (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-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-methylbutanamide;(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;(2R)-2-methyl-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]butanamide?

(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-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-methylbutanamide;(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;(2R)-2-methyl-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]butanamide has a molecular weight of 2128.84 g/mol, XLogP of 20.65, 28 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-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-methylbutanamide;(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;(2R)-2-methyl-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]butanamide is sourced from PubChem (CID 158403938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).