2-[(2S)-1-[(2S,4R)-2-[3-[4-(cyclopenten-1-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-2-[3-[4-(1,5-dimethylimidazol-4-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methoxy-2H-pyrrol-5-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide

C112H134N12O17S2 — CID 158488974

About 2-[(2S)-1-[(2S,4R)-2-[3-[4-(cyclopenten-1-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-2-[3-[4-(1,5-dimethylimidazol-4-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methoxy-2H-pyrrol-5-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide

2-[(2S)-1-[(2S,4R)-2-[3-[4-(cyclopenten-1-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-2-[3-[4-(1,5-dimethylimidazol-4-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methoxy-2H-pyrrol-5-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide (PubChem CID 158488974) has the molecular formula C112H134N12O17S2 and a molecular weight of 1984.50 g/mol. Its IUPAC name is 2-[(2S)-1-[(2S,4R)-2-[3-[4-(cyclopenten-1-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-2-[3-[4-(1,5-dimethylimidazol-4-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methoxy-2H-pyrrol-5-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(2S)-1-[(2S,4R)-2-[3-[4-(cyclopenten-1-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-2-[3-[4-(1,5-dimethylimidazol-4-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methoxy-2H-pyrrol-5-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide
• PubChem CID: 158488974
• Molecular Formula: C112H134N12O17S2
• Molecular Weight: 1984.50 g/mol
• Exact Mass: 1982.94
• IUPAC Name: 2-[(2S)-1-[(2S,4R)-2-[3-[4-(cyclopenten-1-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-2-[3-[4-(1,5-dimethylimidazol-4-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methoxy-2H-pyrrol-5-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide
• SMILES: CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(C2=CCCC2)cc1)N1Cc2ccccc2C1=O.CC[C@H](NC(C)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C)cc1.COC1=CC(=O)N([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)CCc2ccc(-c3scnc3C)cc2)C(C)C)C1.Cc1c(-c2ccc(CCC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)cc2)ncn1C
• InChI: InChI=1S/C31H36N4O4.C31H36N2O4.C27H33N3O5S.C23H29N3O4S/c1-19(2)29(35-16-23-7-5-6-8-25(23)30(35)38)31(39)34-17-24(36)15-26(34)27(37)14-11-21-9-12-22(13-10-21)28-20(3)33(4)18-32-28;1-20(2)29(33-18-24-9-5-6-10-26(24)30(33)36)31(37)32-19-25(34)17-27(32)28(35)16-13-21-11-14-23(15-12-21)22-7-3-4-8-22;1-16(2)25(30-14-21(35-4)12-24(30)33)27(34)29-13-20(31)11-22(29)23(32)10-7-18-5-8-19(9-6-18)26-17(3)28-15-36-26;1-4-19(25-15(3)27)23(30)26-12-18(28)11-20(26)21(29)10-7-16-5-8-17(9-6-16)22-14(2)24-13-31-22/h5-10,12-13,18-19,24,26,29,36H,11,14-17H2,1-4H3;5-7,9-12,14-15,20,25,27,29,34H,3-4,8,13,16-19H2,1-2H3;5-6,8-9,12,15-16,20,22,25,31H,7,10-11,13-14H2,1-4H3;5-6,8-9,13,18-20,28H,4,7,10-12H2,1-3H3,(H,25,27)/t24-,26+,29+;25-,27+,29+;20-,22+,25+;18-,19+,20+/m1111/s1
• InChIKey: HILOHPGILAFLRB-LKKBMGLESA-N
• XLogP: 13.41
• TPSA: 373.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 33
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1984.50
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2S,4R)-2-[3-[4-(cyclopenten-1-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-2-[3-[4-(1,5-dimethylimidazol-4-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methoxy-2H-pyrrol-5-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide?

The IUPAC name of 2-[(2S)-1-[(2S,4R)-2-[3-[4-(cyclopenten-1-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-2-[3-[4-(1,5-dimethylimidazol-4-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methoxy-2H-pyrrol-5-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide (CID 158488974) is 2-[(2S)-1-[(2S,4R)-2-[3-[4-(cyclopenten-1-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-2-[3-[4-(1,5-dimethylimidazol-4-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methoxy-2H-pyrrol-5-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide.

What is the SMILES notation for 2-[(2S)-1-[(2S,4R)-2-[3-[4-(cyclopenten-1-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-2-[3-[4-(1,5-dimethylimidazol-4-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methoxy-2H-pyrrol-5-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide?

The canonical SMILES for 2-[(2S)-1-[(2S,4R)-2-[3-[4-(cyclopenten-1-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-2-[3-[4-(1,5-dimethylimidazol-4-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methoxy-2H-pyrrol-5-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(C2=CCCC2)cc1)N1Cc2ccccc2C1=O.CC[C@H](NC(C)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C)cc1.COC1=CC(=O)N([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)CCc2ccc(-c3scnc3C)cc2)C(C)C)C1.Cc1c(-c2ccc(CCC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)cc2)ncn1C.

What is the InChIKey of 2-[(2S)-1-[(2S,4R)-2-[3-[4-(cyclopenten-1-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-2-[3-[4-(1,5-dimethylimidazol-4-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methoxy-2H-pyrrol-5-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide?

The InChIKey is HILOHPGILAFLRB-LKKBMGLESA-N. The full InChI is InChI=1S/C31H36N4O4.C31H36N2O4.C27H33N3O5S.C23H29N3O4S/c1-19(2)29(35-16-23-7-5-6-8-25(23)30(35)38)31(39)34-17-24(36)15-26(34)27(37)14-11-21-9-12-22(13-10-21)28-20(3)33(4)18-32-28;1-20(2)29(33-18-24-9-5-6-10-26(24)30(33)36)31(37)32-19-25(34)17-27(32)28(35)16-13-21-11-14-23(15-12-21)22-7-3-4-8-22;1-16(2)25(30-14-21(35-4)12-24(30)33)27(34)29-13-20(31)11-22(29)23(32)10-7-18-5-8-19(9-6-18)26-17(3)28-15-36-26;1-4-19(25-15(3)27)23(30)26-12-18(28)11-20(26)21(29)10-7-16-5-8-17(9-6-16)22-14(2)24-13-31-22/h5-10,12-13,18-19,24,26,29,36H,11,14-17H2,1-4H3;5-7,9-12,14-15,20,25,27,29,34H,3-4,8,13,16-19H2,1-2H3;5-6,8-9,12,15-16,20,22,25,31H,7,10-11,13-14H2,1-4H3;5-6,8-9,13,18-20,28H,4,7,10-12H2,1-3H3,(H,25,27)/t24-,26+,29+;25-,27+,29+;20-,22+,25+;18-,19+,20+/m1111/s1.

What are the key properties of 2-[(2S)-1-[(2S,4R)-2-[3-[4-(cyclopenten-1-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-2-[3-[4-(1,5-dimethylimidazol-4-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methoxy-2H-pyrrol-5-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide?

2-[(2S)-1-[(2S,4R)-2-[3-[4-(cyclopenten-1-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-2-[3-[4-(1,5-dimethylimidazol-4-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methoxy-2H-pyrrol-5-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide has a molecular weight of 1984.50 g/mol, XLogP of 13.41, 33 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[(2S,4R)-2-[3-[4-(cyclopenten-1-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-2-[3-[4-(1,5-dimethylimidazol-4-yl)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methoxy-2H-pyrrol-5-one;N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 158488974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).