(2S)-2-amino-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(4-methylphenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide

C86H93ClN12O7S3 — CID 159060296

About (2S)-2-amino-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(4-methylphenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide

(2S)-2-amino-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(4-methylphenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide (PubChem CID 159060296) has the molecular formula C86H93ClN12O7S3 and a molecular weight of 1538.42 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(4-methylphenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(4-methylphenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide
• PubChem CID: 159060296
• Molecular Formula: C86H93ClN12O7S3
• Molecular Weight: 1538.42 g/mol
• Exact Mass: 1536.61
• IUPAC Name: (2S)-2-amino-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(4-methylphenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccc(C)cc3)nccc2s1)c1ccccc1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3Cl)cccc2s1)C1CCOCC1.C[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)nccc2s1)c1ccccc1
• InChI: InChI=1S/C30H32N4O2S.C29H34ClN3O3S.C27H27N5O2S/c1-4-20(3)28(35)32-26(21-9-6-5-7-10-21)30(36)34-18-8-11-23(34)29-33-27-24(37-29)16-17-31-25(27)22-14-12-19(2)13-15-22;1-3-18(2)27(34)31-25(19-13-16-36-17-14-19)29(35)33-15-7-11-23(33)28-32-26-21(9-6-12-24(26)37-28)20-8-4-5-10-22(20)30;1-17(28)25(33)30-23(19-11-6-3-7-12-19)27(34)32-16-8-13-20(32)26-31-24-21(35-26)14-15-29-22(24)18-9-4-2-5-10-18/h5-7,9-10,12-17,20,23,26H,4,8,11,18H2,1-3H3,(H,32,35);4-6,8-10,12,18-19,23,25H,3,7,11,13-17H2,1-2H3,(H,31,34);2-7,9-12,14-15,17,20,23H,8,13,16,28H2,1H3,(H,30,33)/t20-,23+,26+;18-,23+,25+;17-,20-,23-/m110/s1
• InChIKey: JYJMTTUWGFTVRI-UKBPEZRUSA-N
• XLogP: 16.70
• TPSA: 247.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1538.42
LogP ≤ 5	16.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(4-methylphenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide?

The IUPAC name of (2S)-2-amino-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(4-methylphenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide (CID 159060296) is (2S)-2-amino-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(4-methylphenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide.

What is the SMILES notation for (2S)-2-amino-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(4-methylphenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide?

The canonical SMILES for (2S)-2-amino-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(4-methylphenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccc(C)cc3)nccc2s1)c1ccccc1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3Cl)cccc2s1)C1CCOCC1.C[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)nccc2s1)c1ccccc1.

What is the InChIKey of (2S)-2-amino-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(4-methylphenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide?

The InChIKey is JYJMTTUWGFTVRI-UKBPEZRUSA-N. The full InChI is InChI=1S/C30H32N4O2S.C29H34ClN3O3S.C27H27N5O2S/c1-4-20(3)28(35)32-26(21-9-6-5-7-10-21)30(36)34-18-8-11-23(34)29-33-27-24(37-29)16-17-31-25(27)22-14-12-19(2)13-15-22;1-3-18(2)27(34)31-25(19-13-16-36-17-14-19)29(35)33-15-7-11-23(33)28-32-26-21(9-6-12-24(26)37-28)20-8-4-5-10-22(20)30;1-17(28)25(33)30-23(19-11-6-3-7-12-19)27(34)32-16-8-13-20(32)26-31-24-21(35-26)14-15-29-22(24)18-9-4-2-5-10-18/h5-7,9-10,12-17,20,23,26H,4,8,11,18H2,1-3H3,(H,32,35);4-6,8-10,12,18-19,23,25H,3,7,11,13-17H2,1-2H3,(H,31,34);2-7,9-12,14-15,17,20,23H,8,13,16,28H2,1H3,(H,30,33)/t20-,23+,26+;18-,23+,25+;17-,20-,23-/m110/s1.

What are the key properties of (2S)-2-amino-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(4-methylphenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide?

(2S)-2-amino-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(4-methylphenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide has a molecular weight of 1538.42 g/mol, XLogP of 16.70, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide;(2R)-N-[(1S)-2-[(2S)-2-[4-(2-chlorophenyl)-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-methylbutanamide;(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(4-methylphenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]butanamide is sourced from PubChem (CID 159060296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).