(2R)-N-[(1S)-2-[(2S)-2-[4-(5-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(6-fluoro-2-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide

C113H135F2N19O13S4 — CID 161054663

About (2R)-N-[(1S)-2-[(2S)-2-[4-(5-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(6-fluoro-2-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide

(2R)-N-[(1S)-2-[(2S)-2-[4-(5-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(6-fluoro-2-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide (PubChem CID 161054663) has the molecular formula C113H135F2N19O13S4 and a molecular weight of 2133.71 g/mol. Its IUPAC name is (2R)-N-[(1S)-2-[(2S)-2-[4-(5-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(6-fluoro-2-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S)-2-[(2S)-2-[4-(5-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(6-fluoro-2-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide
• PubChem CID: 161054663
• Molecular Formula: C113H135F2N19O13S4
• Molecular Weight: 2133.71 g/mol
• Exact Mass: 2131.93
• IUPAC Name: (2R)-N-[(1S)-2-[(2S)-2-[4-(5-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(6-fluoro-2-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[4-(2H-tetrazol-5-yl)naphthalen-1-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)nc3ccc(F)cc23)cs1)C1CCOCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3nn[nH]n3)c3ccccc23)cs1)C1CCOCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccnc3ccccc23)cs1)C1CCOCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2noc3ccc(F)cc23)cs1)C1CCOCC1
• InChI: InChI=1S/C30H35N7O3S.C29H35FN4O3S.C28H34N4O3S.C26H31FN4O4S/c1-3-18(2)28(38)32-26(19-12-15-40-16-13-19)30(39)37-14-6-9-25(37)29-31-24(17-41-29)22-10-11-23(27-33-35-36-34-27)21-8-5-4-7-20(21)22;1-4-17(2)27(35)33-26(19-9-12-37-13-10-19)29(36)34-11-5-6-25(34)28-32-24(16-38-28)21-14-18(3)31-23-8-7-20(30)15-22(21)23;1-3-18(2)26(33)31-25(19-11-15-35-16-12-19)28(34)32-14-6-9-24(32)27-30-23(17-36-27)21-10-13-29-22-8-5-4-7-20(21)22;1-3-15(2)24(32)29-22(16-8-11-34-12-9-16)26(33)31-10-4-5-20(31)25-28-19(14-36-25)23-18-13-17(27)6-7-21(18)35-30-23/h4-5,7-8,10-11,17-19,25-26H,3,6,9,12-16H2,1-2H3,(H,32,38)(H,33,34,35,36);7-8,14-17,19,25-26H,4-6,9-13H2,1-3H3,(H,33,35);4-5,7-8,10,13,17-19,24-25H,3,6,9,11-12,14-16H2,1-2H3,(H,31,33);6-7,13-16,20,22H,3-5,8-12H2,1-2H3,(H,29,32)/t18-,25+,26+;17-,25+,26+;18-,24+,25+;15-,20+,22+/m1111/s1
• InChIKey: UCOYHRLJVYMPGP-UBNBEEEFSA-N
• XLogP: 19.88
• TPSA: 392.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 29
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2133.71
LogP ≤ 5	19.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-2-[(2S)-2-[4-(5-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(6-fluoro-2-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide?

The IUPAC name of (2R)-N-[(1S)-2-[(2S)-2-[4-(5-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(6-fluoro-2-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide (CID 161054663) is (2R)-N-[(1S)-2-[(2S)-2-[4-(5-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(6-fluoro-2-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide.

What is the SMILES notation for (2R)-N-[(1S)-2-[(2S)-2-[4-(5-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(6-fluoro-2-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide?

The canonical SMILES for (2R)-N-[(1S)-2-[(2S)-2-[4-(5-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(6-fluoro-2-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[4-(2H-tetrazol-5-yl)naphthalen-1-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)nc3ccc(F)cc23)cs1)C1CCOCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3nn[nH]n3)c3ccccc23)cs1)C1CCOCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccnc3ccccc23)cs1)C1CCOCC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2noc3ccc(F)cc23)cs1)C1CCOCC1.

What is the InChIKey of (2R)-N-[(1S)-2-[(2S)-2-[4-(5-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(6-fluoro-2-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide?

The InChIKey is UCOYHRLJVYMPGP-UBNBEEEFSA-N. The full InChI is InChI=1S/C30H35N7O3S.C29H35FN4O3S.C28H34N4O3S.C26H31FN4O4S/c1-3-18(2)28(38)32-26(19-12-15-40-16-13-19)30(39)37-14-6-9-25(37)29-31-24(17-41-29)22-10-11-23(27-33-35-36-34-27)21-8-5-4-7-20(21)22;1-4-17(2)27(35)33-26(19-9-12-37-13-10-19)29(36)34-11-5-6-25(34)28-32-24(16-38-28)21-14-18(3)31-23-8-7-20(30)15-22(21)23;1-3-18(2)26(33)31-25(19-11-15-35-16-12-19)28(34)32-14-6-9-24(32)27-30-23(17-36-27)21-10-13-29-22-8-5-4-7-20(21)22;1-3-15(2)24(32)29-22(16-8-11-34-12-9-16)26(33)31-10-4-5-20(31)25-28-19(14-36-25)23-18-13-17(27)6-7-21(18)35-30-23/h4-5,7-8,10-11,17-19,25-26H,3,6,9,12-16H2,1-2H3,(H,32,38)(H,33,34,35,36);7-8,14-17,19,25-26H,4-6,9-13H2,1-3H3,(H,33,35);4-5,7-8,10,13,17-19,24-25H,3,6,9,11-12,14-16H2,1-2H3,(H,31,33);6-7,13-16,20,22H,3-5,8-12H2,1-2H3,(H,29,32)/t18-,25+,26+;17-,25+,26+;18-,24+,25+;15-,20+,22+/m1111/s1.

What are the key properties of (2R)-N-[(1S)-2-[(2S)-2-[4-(5-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(6-fluoro-2-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide?

(2R)-N-[(1S)-2-[(2S)-2-[4-(5-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(6-fluoro-2-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide has a molecular weight of 2133.71 g/mol, XLogP of 19.88, 29 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S)-2-[(2S)-2-[4-(5-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(6-fluoro-2-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-(4-quinolin-4-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide;(2R)-2-methyl-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]butanamide is sourced from PubChem (CID 161054663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).