(2R)-N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-(1,1-dioxothian-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(1-methylsulfonylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide;(2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]butanamide

C119H141N15O13S6 — CID 157061769

About (2R)-N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-(1,1-dioxothian-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(1-methylsulfonylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide;(2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]butanamide

(2R)-N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-(1,1-dioxothian-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(1-methylsulfonylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide;(2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]butanamide (PubChem CID 157061769) has the molecular formula C119H141N15O13S6 and a molecular weight of 2181.93 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-(1,1-dioxothian-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(1-methylsulfonylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide;(2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-(1,1-dioxothian-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(1-methylsulfonylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide;(2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]butanamide
• PubChem CID: 157061769
• Molecular Formula: C119H141N15O13S6
• Molecular Weight: 2181.93 g/mol
• Exact Mass: 2179.92
• IUPAC Name: (2R)-N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-(1,1-dioxothian-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(1-methylsulfonylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide;(2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]butanamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)C1CCN(C(C)=O)CC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)C1CCN(S(C)(=O)=O)CC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)C1CCS(=O)(=O)CC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)ccnc2s1)c1ccccc1
• InChI: InChI=1S/C31H38N4O3S.C30H38N4O4S2.C29H30N4O2S.C29H35N3O4S2/c1-4-20(2)29(37)32-27(23-15-18-34(19-16-23)21(3)36)31(38)35-17-9-13-25(35)30-33-28-24(12-8-14-26(28)39-30)22-10-6-5-7-11-22;1-4-20(2)28(35)31-26(22-15-18-33(19-16-22)40(3,37)38)30(36)34-17-9-13-24(34)29-32-27-23(12-8-14-25(27)39-29)21-10-6-5-7-11-21;1-3-19(2)26(34)31-24(21-13-8-5-9-14-21)29(35)33-18-10-15-23(33)27-32-25-22(16-17-30-28(25)36-27)20-11-6-4-7-12-20;1-3-19(2)27(33)30-25(21-14-17-38(35,36)18-15-21)29(34)32-16-8-12-23(32)28-31-26-22(11-7-13-24(26)37-28)20-9-5-4-6-10-20/h5-8,10-12,14,20,23,25,27H,4,9,13,15-19H2,1-3H3,(H,32,37);5-8,10-12,14,20,22,24,26H,4,9,13,15-19H2,1-3H3,(H,31,35);4-9,11-14,16-17,19,23-24H,3,10,15,18H2,1-2H3,(H,31,34);4-7,9-11,13,19,21,23,25H,3,8,12,14-18H2,1-2H3,(H,30,33)/t20-,25+,27+;20-,24+,26+;19-,23+,24+;19-,23+,25+/m1111/s1
• InChIKey: ABKJAPGUKFNLGU-LBHFUXOOSA-N
• XLogP: 21.15
• TPSA: 353.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 29
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2181.93
LogP ≤ 5	21.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-(1,1-dioxothian-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(1-methylsulfonylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide;(2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]butanamide?

The IUPAC name of (2R)-N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-(1,1-dioxothian-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(1-methylsulfonylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide;(2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]butanamide (CID 157061769) is (2R)-N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-(1,1-dioxothian-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(1-methylsulfonylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide;(2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]butanamide.

What is the SMILES notation for (2R)-N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-(1,1-dioxothian-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(1-methylsulfonylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide;(2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]butanamide?

The canonical SMILES for (2R)-N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-(1,1-dioxothian-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(1-methylsulfonylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide;(2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]butanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)C1CCN(C(C)=O)CC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)C1CCN(S(C)(=O)=O)CC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)C1CCS(=O)(=O)CC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)ccnc2s1)c1ccccc1.

What is the InChIKey of (2R)-N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-(1,1-dioxothian-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(1-methylsulfonylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide;(2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]butanamide?

The InChIKey is ABKJAPGUKFNLGU-LBHFUXOOSA-N. The full InChI is InChI=1S/C31H38N4O3S.C30H38N4O4S2.C29H30N4O2S.C29H35N3O4S2/c1-4-20(2)29(37)32-27(23-15-18-34(19-16-23)21(3)36)31(38)35-17-9-13-25(35)30-33-28-24(12-8-14-26(28)39-30)22-10-6-5-7-11-22;1-4-20(2)28(35)31-26(22-15-18-33(19-16-22)40(3,37)38)30(36)34-17-9-13-24(34)29-32-27-23(12-8-14-25(27)39-29)21-10-6-5-7-11-21;1-3-19(2)26(34)31-24(21-13-8-5-9-14-21)29(35)33-18-10-15-23(33)27-32-25-22(16-17-30-28(25)36-27)20-11-6-4-7-12-20;1-3-19(2)27(33)30-25(21-14-17-38(35,36)18-15-21)29(34)32-16-8-12-23(32)28-31-26-22(11-7-13-24(26)37-28)20-9-5-4-6-10-20/h5-8,10-12,14,20,23,25,27H,4,9,13,15-19H2,1-3H3,(H,32,37);5-8,10-12,14,20,22,24,26H,4,9,13,15-19H2,1-3H3,(H,31,35);4-9,11-14,16-17,19,23-24H,3,10,15,18H2,1-2H3,(H,31,34);4-7,9-11,13,19,21,23,25H,3,8,12,14-18H2,1-2H3,(H,30,33)/t20-,25+,27+;20-,24+,26+;19-,23+,24+;19-,23+,25+/m1111/s1.

What are the key properties of (2R)-N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-(1,1-dioxothian-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(1-methylsulfonylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide;(2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]butanamide?

(2R)-N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-(1,1-dioxothian-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(1-methylsulfonylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide;(2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]butanamide has a molecular weight of 2181.93 g/mol, XLogP of 21.15, 29 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-(1,1-dioxothian-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-1-(1-methylsulfonylpiperidin-4-yl)-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]butanamide;(2R)-2-methyl-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]butanamide is sourced from PubChem (CID 157061769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).