4-chloro-2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;5-chloro-2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;N-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methylphenyl)propanamide

C120H135Cl2N11O15S4 — CID 167652875

About 4-chloro-2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;5-chloro-2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;N-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methylphenyl)propanamide

4-chloro-2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;5-chloro-2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;N-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methylphenyl)propanamide (PubChem CID 167652875) has the molecular formula C120H135Cl2N11O15S4 and a molecular weight of 2170.64 g/mol. Its IUPAC name is 4-chloro-2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;5-chloro-2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;N-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methylphenyl)propanamide.

Molecular Properties

• Compound Name: 4-chloro-2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;5-chloro-2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;N-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methylphenyl)propanamide
• PubChem CID: 167652875
• Molecular Formula: C120H135Cl2N11O15S4
• Molecular Weight: 2170.64 g/mol
• Exact Mass: 2167.84
• IUPAC Name: 4-chloro-2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;5-chloro-2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;N-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methylphenyl)propanamide
• SMILES: CCC1(C(=O)CCc2ccc(-c3scnc3C)cc2)C[C@@H](O)CN1C(=O)c1cccc(C)c1.Cc1cccc(CCC(=O)N[C@H](C(=O)N2C[C@H](O)CC2C(=O)CCc2ccc(-c3scnc3C)cc2)C(C)(C)C)c1.Cc1ncsc1-c1ccc(CCC(=O)C2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3c(Cl)cccc3C2=O)cc1.Cc1ncsc1-c1ccc(CCC(=O)C2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3cc(Cl)ccc3C2=O)cc1
• InChI: InChI=1S/C33H41N3O4S.2C30H32ClN3O4S.C27H30N2O3S/c1-21-7-6-8-24(17-21)12-16-29(39)35-31(33(3,4)5)32(40)36-19-26(37)18-27(36)28(38)15-11-23-9-13-25(14-10-23)30-22(2)34-20-41-30;1-17(2)27(34-14-21-12-22(31)9-10-24(21)29(34)37)30(38)33-15-23(35)13-25(33)26(36)11-6-19-4-7-20(8-5-19)28-18(3)32-16-39-28;1-17(2)27(34-15-23-22(29(34)37)5-4-6-24(23)31)30(38)33-14-21(35)13-25(33)26(36)12-9-19-7-10-20(11-8-19)28-18(3)32-16-39-28;1-4-27(15-23(30)16-29(27)26(32)22-7-5-6-18(2)14-22)24(31)13-10-20-8-11-21(12-9-20)25-19(3)28-17-33-25/h6-10,13-14,17,20,26-27,31,37H,11-12,15-16,18-19H2,1-5H3,(H,35,39);4-5,7-10,12,16-17,23,25,27,35H,6,11,13-15H2,1-3H3;4-8,10-11,16-17,21,25,27,35H,9,12-15H2,1-3H3;5-9,11-12,14,17,23,30H,4,10,13,15-16H2,1-3H3/t26-,27?,31-;23-,25?,27+;21-,25?,27+;23-,27?/m1111/s1
• InChIKey: QVHDZKSRZGURFB-SKYCXGJLSA-N
• XLogP: 19.87
• TPSA: 351.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 33
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2170.64
LogP ≤ 5	19.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;5-chloro-2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;N-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methylphenyl)propanamide?

The IUPAC name of 4-chloro-2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;5-chloro-2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;N-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methylphenyl)propanamide (CID 167652875) is 4-chloro-2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;5-chloro-2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;N-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methylphenyl)propanamide.

What is the SMILES notation for 4-chloro-2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;5-chloro-2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;N-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methylphenyl)propanamide?

The canonical SMILES for 4-chloro-2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;5-chloro-2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;N-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methylphenyl)propanamide is CCC1(C(=O)CCc2ccc(-c3scnc3C)cc2)C[C@@H](O)CN1C(=O)c1cccc(C)c1.Cc1cccc(CCC(=O)N[C@H](C(=O)N2C[C@H](O)CC2C(=O)CCc2ccc(-c3scnc3C)cc2)C(C)(C)C)c1.Cc1ncsc1-c1ccc(CCC(=O)C2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3c(Cl)cccc3C2=O)cc1.Cc1ncsc1-c1ccc(CCC(=O)C2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3cc(Cl)ccc3C2=O)cc1.

What is the InChIKey of 4-chloro-2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;5-chloro-2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;N-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methylphenyl)propanamide?

The InChIKey is QVHDZKSRZGURFB-SKYCXGJLSA-N. The full InChI is InChI=1S/C33H41N3O4S.2C30H32ClN3O4S.C27H30N2O3S/c1-21-7-6-8-24(17-21)12-16-29(39)35-31(33(3,4)5)32(40)36-19-26(37)18-27(36)28(38)15-11-23-9-13-25(14-10-23)30-22(2)34-20-41-30;1-17(2)27(34-14-21-12-22(31)9-10-24(21)29(34)37)30(38)33-15-23(35)13-25(33)26(36)11-6-19-4-7-20(8-5-19)28-18(3)32-16-39-28;1-17(2)27(34-15-23-22(29(34)37)5-4-6-24(23)31)30(38)33-14-21(35)13-25(33)26(36)12-9-19-7-10-20(11-8-19)28-18(3)32-16-39-28;1-4-27(15-23(30)16-29(27)26(32)22-7-5-6-18(2)14-22)24(31)13-10-20-8-11-21(12-9-20)25-19(3)28-17-33-25/h6-10,13-14,17,20,26-27,31,37H,11-12,15-16,18-19H2,1-5H3,(H,35,39);4-5,7-10,12,16-17,23,25,27,35H,6,11,13-15H2,1-3H3;4-8,10-11,16-17,21,25,27,35H,9,12-15H2,1-3H3;5-9,11-12,14,17,23,30H,4,10,13,15-16H2,1-3H3/t26-,27?,31-;23-,25?,27+;21-,25?,27+;23-,27?/m1111/s1.

What are the key properties of 4-chloro-2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;5-chloro-2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;N-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methylphenyl)propanamide?

4-chloro-2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;5-chloro-2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;N-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methylphenyl)propanamide has a molecular weight of 2170.64 g/mol, XLogP of 19.87, 33 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;5-chloro-2-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(4R)-2-ethyl-4-hydroxy-1-(3-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;N-[(2S)-1-[(4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methylphenyl)propanamide is sourced from PubChem (CID 167652875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).