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

C86H106FN13O8S3 — CID 158735123

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

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-1-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;(2R)-N-[(1S)-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide (PubChem CID 158735123) has the molecular formula C86H106FN13O8S3 and a molecular weight of 1565.08 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-1-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;(2R)-N-[(1S)-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-1-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;(2R)-N-[(1S)-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide
• PubChem CID: 158735123
• Molecular Formula: C86H106FN13O8S3
• Molecular Weight: 1565.08 g/mol
• Exact Mass: 1563.74
• IUPAC Name: (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-1-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;(2R)-N-[(1S)-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cncc3ccccc23)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(-c2nccc3ccccc23)cs1)C1CCCCC1
• InChI: InChI=1S/C30H37FN4O3S.C28H35N5O2S.C28H34N4O3S/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(29-2)26(34)32-24(20-10-4-3-5-11-20)28(35)33-16-8-13-23(33)27-31-22(17-36-27)25-21-12-7-6-9-19(21)14-15-30-25;1-3-18(2)26(33)31-25(19-10-13-35-14-11-19)28(34)32-12-6-9-24(32)27-30-23(17-36-27)22-16-29-15-20-7-4-5-8-21(20)22/h4-5,7-8,10-11,17-19,25-26,32,38H,6,9,12-16H2,1-3H3,(H,34,36);6-7,9,12,14-15,17-18,20,23-24,29H,3-5,8,10-11,13,16H2,1-2H3,(H,32,34);4-5,7-8,15-19,24-25H,3,6,9-14H2,1-2H3,(H,31,33)/t18-,19?,25-,26-,30?;18-,23-,24-;18-,24+,25+/m001/s1
• InChIKey: ILOUXHBDPCOCNI-QCVJYWNJSA-N
• XLogP: 14.47
• TPSA: 266.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1565.08
LogP ≤ 5	14.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-1-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;(2R)-N-[(1S)-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide (CID 158735123) is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-1-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;(2R)-N-[(1S)-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide.

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

The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-1-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;(2R)-N-[(1S)-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cncc3ccccc23)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(-c2nccc3ccccc23)cs1)C1CCCCC1.

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

The InChIKey is ILOUXHBDPCOCNI-QCVJYWNJSA-N. The full InChI is InChI=1S/C30H37FN4O3S.C28H35N5O2S.C28H34N4O3S/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(29-2)26(34)32-24(20-10-4-3-5-11-20)28(35)33-16-8-13-23(33)27-31-22(17-36-27)25-21-12-7-6-9-19(21)14-15-30-25;1-3-18(2)26(33)31-25(19-10-13-35-14-11-19)28(34)32-12-6-9-24(32)27-30-23(17-36-27)22-16-29-15-20-7-4-5-8-21(20)22/h4-5,7-8,10-11,17-19,25-26,32,38H,6,9,12-16H2,1-3H3,(H,34,36);6-7,9,12,14-15,17-18,20,23-24,29H,3-5,8,10-11,13,16H2,1-2H3,(H,32,34);4-5,7-8,15-19,24-25H,3,6,9-14H2,1-2H3,(H,31,33)/t18-,19?,25-,26-,30?;18-,23-,24-;18-,24+,25+/m001/s1.

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

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-1-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;(2R)-N-[(1S)-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide has a molecular weight of 1565.08 g/mol, XLogP of 14.47, 21 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-isoquinolin-1-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;(2R)-N-[(1S)-2-[(2S)-2-(4-isoquinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide is sourced from PubChem (CID 158735123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).