(2R)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide

C112H138F3N17O14S4 — CID 159607825

About (2R)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide

(2R)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide (PubChem CID 159607825) has the molecular formula C112H138F3N17O14S4 and a molecular weight of 2131.70 g/mol. Its IUPAC name is (2R)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide
• PubChem CID: 159607825
• Molecular Formula: C112H138F3N17O14S4
• Molecular Weight: 2131.70 g/mol
• Exact Mass: 2129.94
• IUPAC Name: (2R)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(C(F)(F)F)nc3ccccc23)cs1)C1CCOCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2noc3ccccc23)cs1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2noc3ccccc23)cs1)C1CCOCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(C(C)(C)O)nc3ccccc23)cs1)C1CCOCC1
• InChI: InChI=1S/C30H39N5O4S.C29H33F3N4O3S.C27H34N4O3S.C26H32N4O4S/c1-18(31-4)27(36)34-26(19-11-14-39-15-12-19)29(37)35-13-7-10-24(35)28-33-23(17-40-28)21-16-25(30(2,3)38)32-22-9-6-5-8-20(21)22;1-3-17(2)26(37)35-25(18-10-13-39-14-11-18)28(38)36-12-6-9-23(36)27-34-22(16-40-27)20-15-24(29(30,31)32)33-21-8-5-4-7-19(20)21;1-3-17(2)25(32)29-23(18-10-5-4-6-11-18)27(33)31-15-9-13-21(31)26-28-20(16-35-26)24-19-12-7-8-14-22(19)34-30-24;1-3-16(2)24(31)28-22(17-10-13-33-14-11-17)26(32)30-12-6-8-20(30)25-27-19(15-35-25)23-18-7-4-5-9-21(18)34-29-23/h5-6,8-9,16-19,24,26,31,38H,7,10-15H2,1-4H3,(H,34,36);4-5,7-8,15-18,23,25H,3,6,9-14H2,1-2H3,(H,35,37);7-8,12,14,16-18,21,23H,3-6,9-11,13,15H2,1-2H3,(H,29,32);4-5,7,9,15-17,20,22H,3,6,8,10-14H2,1-2H3,(H,28,31)/t18-,24-,26-;17-,23+,25+;17-,21+,23+;16-,20+,22+/m0111/s1
• InChIKey: MMHOWYUPDXJGDA-CVEDTCNOSA-N
• XLogP: 20.06
• TPSA: 386.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 29
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2131.70
LogP ≤ 5	20.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide?

The IUPAC name of (2R)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide (CID 159607825) is (2R)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide.

What is the SMILES notation for (2R)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide?

The canonical SMILES for (2R)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(C(F)(F)F)nc3ccccc23)cs1)C1CCOCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2noc3ccccc23)cs1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2noc3ccccc23)cs1)C1CCOCC1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc(C(C)(C)O)nc3ccccc23)cs1)C1CCOCC1.

What is the InChIKey of (2R)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide?

The InChIKey is MMHOWYUPDXJGDA-CVEDTCNOSA-N. The full InChI is InChI=1S/C30H39N5O4S.C29H33F3N4O3S.C27H34N4O3S.C26H32N4O4S/c1-18(31-4)27(36)34-26(19-11-14-39-15-12-19)29(37)35-13-7-10-24(35)28-33-23(17-40-28)21-16-25(30(2,3)38)32-22-9-6-5-8-20(21)22;1-3-17(2)26(37)35-25(18-10-13-39-14-11-18)28(38)36-12-6-9-23(36)27-34-22(16-40-27)20-15-24(29(30,31)32)33-21-8-5-4-7-19(20)21;1-3-17(2)25(32)29-23(18-10-5-4-6-11-18)27(33)31-15-9-13-21(31)26-28-20(16-35-26)24-19-12-7-8-14-22(19)34-30-24;1-3-16(2)24(31)28-22(17-10-13-33-14-11-17)26(32)30-12-6-8-20(30)25-27-19(15-35-25)23-18-7-4-5-9-21(18)34-29-23/h5-6,8-9,16-19,24,26,31,38H,7,10-15H2,1-4H3,(H,34,36);4-5,7-8,15-18,23,25H,3,6,9-14H2,1-2H3,(H,35,37);7-8,12,14,16-18,21,23H,3-6,9-11,13,15H2,1-2H3,(H,29,32);4-5,7,9,15-17,20,22H,3,6,8,10-14H2,1-2H3,(H,28,31)/t18-,24-,26-;17-,23+,25+;17-,21+,23+;16-,20+,22+/m0111/s1.

What are the key properties of (2R)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide?

(2R)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide has a molecular weight of 2131.70 g/mol, XLogP of 20.06, 29 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2S)-N-[(1S)-2-[(2S)-2-[4-[2-(2-hydroxypropan-2-yl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide is sourced from PubChem (CID 159607825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).