2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclohexylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;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-cyclopropylphenyl)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;(2S,4R)-4-hydroxy-N-isocyano-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N'-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboximidamide;N-[(2S)-1-[(2S,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]-N-methylacetamide;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

C229H275N25O32S4 — CID 158451202

About 2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclohexylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;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-cyclopropylphenyl)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;(2S,4R)-4-hydroxy-N-isocyano-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N'-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboximidamide;N-[(2S)-1-[(2S,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]-N-methylacetamide;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-cyclohexylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;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-cyclopropylphenyl)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;(2S,4R)-4-hydroxy-N-isocyano-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N'-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboximidamide;N-[(2S)-1-[(2S,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]-N-methylacetamide;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 158451202) has the molecular formula C229H275N25O32S4 and a molecular weight of 4018.13 g/mol. Its IUPAC name is 2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclohexylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;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-cyclopropylphenyl)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;(2S,4R)-4-hydroxy-N-isocyano-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N'-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboximidamide;N-[(2S)-1-[(2S,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]-N-methylacetamide;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-cyclohexylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;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-cyclopropylphenyl)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;(2S,4R)-4-hydroxy-N-isocyano-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N'-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboximidamide;N-[(2S)-1-[(2S,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]-N-methylacetamide;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: 158451202
• Molecular Formula: C229H275N25O32S4
• Molecular Weight: 4018.13 g/mol
• Exact Mass: 4014.95
• IUPAC Name: 2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclohexylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;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-cyclopropylphenyl)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;(2S,4R)-4-hydroxy-N-isocyano-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N'-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboximidamide;N-[(2S)-1-[(2S,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]-N-methylacetamide;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(=O)N(C)[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(C2=CCCC2)cc1)N1Cc2ccccc2C1=O.CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(C2CC2)cc1)N1Cc2ccccc2C1=O.CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(C2CCCCC2)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.[C-]#[N+]N/C(=N\Cc1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)N1Cc2ccccc2C1=O
• InChI: InChI=1S/C32H40N2O4.C31H36N4O4.C31H36N2O4.C30H32N6O3S.C29H34N2O4.C27H33N3O5S.C26H35N3O4S.C23H29N3O4S/c1-21(2)30(34-19-25-10-6-7-11-27(25)31(34)37)32(38)33-20-26(35)18-28(33)29(36)17-14-22-12-15-24(16-13-22)23-8-4-3-5-9-23;1-19(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;1-18(2)26(36-15-22-7-5-6-8-24(22)29(36)38)30(39)35-16-23(37)13-25(35)28(34-31-4)32-14-20-9-11-21(12-10-20)27-19(3)33-17-40-27;1-18(2)27(31-16-22-5-3-4-6-24(22)28(31)34)29(35)30-17-23(32)15-25(30)26(33)14-9-19-7-10-20(11-8-19)21-12-13-21;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;1-16-23(34-15-27-16)19-10-7-18(8-11-19)9-12-22(32)21-13-20(31)14-29(21)25(33)24(26(3,4)5)28(6)17(2)30;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/h6-7,10-13,15-16,21,23,26,28,30,35H,3-5,8-9,14,17-20H2,1-2H3;5-10,12-13,18-19,24,26,29,36H,11,14-17H2,1-4H3;5-7,9-12,14-15,20,25,27,29,34H,3-4,8,13,16-19H2,1-2H3;5-12,17-18,23,25-26,37H,13-16H2,1-3H3,(H,32,34);3-8,10-11,18,21,23,25,27,32H,9,12-17H2,1-2H3;5-6,8-9,12,15-16,20,22,25,31H,7,10-11,13-14H2,1-4H3;7-8,10-11,15,20-21,24,31H,9,12-14H2,1-6H3;5-6,8-9,13,18-20,28H,4,7,10-12H2,1-3H3,(H,25,27)/t26-,28+,30+;24-,26+,29+;25-,27+,29+;23-,25+,26+;23-,25+,27+;20-,22+,25+;20-,21+,24-;18-,19+,20+/m11111111/s1
• InChIKey: HDZUXZBVSFHKKQ-FHXXPQSRSA-N
• XLogP: 29.56
• TPSA: 722.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 43
• Rotatable Bonds: 63
• Heavy Atoms: 290
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4018.13
LogP ≤ 5	29.56
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	43

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclohexylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;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-cyclopropylphenyl)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;(2S,4R)-4-hydroxy-N-isocyano-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N'-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboximidamide;N-[(2S)-1-[(2S,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]-N-methylacetamide;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-cyclohexylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;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-cyclopropylphenyl)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;(2S,4R)-4-hydroxy-N-isocyano-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N'-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboximidamide;N-[(2S)-1-[(2S,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]-N-methylacetamide;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 158451202) is 2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclohexylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;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-cyclopropylphenyl)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;(2S,4R)-4-hydroxy-N-isocyano-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N'-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboximidamide;N-[(2S)-1-[(2S,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]-N-methylacetamide;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-cyclohexylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;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-cyclopropylphenyl)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;(2S,4R)-4-hydroxy-N-isocyano-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N'-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboximidamide;N-[(2S)-1-[(2S,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]-N-methylacetamide;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-cyclohexylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;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-cyclopropylphenyl)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;(2S,4R)-4-hydroxy-N-isocyano-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N'-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboximidamide;N-[(2S)-1-[(2S,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]-N-methylacetamide;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(=O)N(C)[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(C2=CCCC2)cc1)N1Cc2ccccc2C1=O.CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(C2CC2)cc1)N1Cc2ccccc2C1=O.CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(C2CCCCC2)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.[C-]#[N+]N/C(=N\Cc1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)N1Cc2ccccc2C1=O.

What is the InChIKey of 2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclohexylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;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-cyclopropylphenyl)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;(2S,4R)-4-hydroxy-N-isocyano-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N'-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboximidamide;N-[(2S)-1-[(2S,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]-N-methylacetamide;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 HDZUXZBVSFHKKQ-FHXXPQSRSA-N. The full InChI is InChI=1S/C32H40N2O4.C31H36N4O4.C31H36N2O4.C30H32N6O3S.C29H34N2O4.C27H33N3O5S.C26H35N3O4S.C23H29N3O4S/c1-21(2)30(34-19-25-10-6-7-11-27(25)31(34)37)32(38)33-20-26(35)18-28(33)29(36)17-14-22-12-15-24(16-13-22)23-8-4-3-5-9-23;1-19(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;1-18(2)26(36-15-22-7-5-6-8-24(22)29(36)38)30(39)35-16-23(37)13-25(35)28(34-31-4)32-14-20-9-11-21(12-10-20)27-19(3)33-17-40-27;1-18(2)27(31-16-22-5-3-4-6-24(22)28(31)34)29(35)30-17-23(32)15-25(30)26(33)14-9-19-7-10-20(11-8-19)21-12-13-21;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;1-16-23(34-15-27-16)19-10-7-18(8-11-19)9-12-22(32)21-13-20(31)14-29(21)25(33)24(26(3,4)5)28(6)17(2)30;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/h6-7,10-13,15-16,21,23,26,28,30,35H,3-5,8-9,14,17-20H2,1-2H3;5-10,12-13,18-19,24,26,29,36H,11,14-17H2,1-4H3;5-7,9-12,14-15,20,25,27,29,34H,3-4,8,13,16-19H2,1-2H3;5-12,17-18,23,25-26,37H,13-16H2,1-3H3,(H,32,34);3-8,10-11,18,21,23,25,27,32H,9,12-17H2,1-2H3;5-6,8-9,12,15-16,20,22,25,31H,7,10-11,13-14H2,1-4H3;7-8,10-11,15,20-21,24,31H,9,12-14H2,1-6H3;5-6,8-9,13,18-20,28H,4,7,10-12H2,1-3H3,(H,25,27)/t26-,28+,30+;24-,26+,29+;25-,27+,29+;23-,25+,26+;23-,25+,27+;20-,22+,25+;20-,21+,24-;18-,19+,20+/m11111111/s1.

What are the key properties of 2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclohexylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;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-cyclopropylphenyl)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;(2S,4R)-4-hydroxy-N-isocyano-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N'-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboximidamide;N-[(2S)-1-[(2S,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]-N-methylacetamide;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-cyclohexylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;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-cyclopropylphenyl)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;(2S,4R)-4-hydroxy-N-isocyano-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N'-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboximidamide;N-[(2S)-1-[(2S,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]-N-methylacetamide;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 4018.13 g/mol, XLogP of 29.56, 63 rotatable bonds, 10 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclohexylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one;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-cyclopropylphenyl)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;(2S,4R)-4-hydroxy-N-isocyano-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N'-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboximidamide;N-[(2S)-1-[(2S,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]-N-methylacetamide;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 158451202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).