2-[(2S,3S)-3-hydroxy-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]cyclopropyl]-3H-isoindol-1-one;2-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1H-pyrazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one

C115H121N13O17S4 — CID 162181496

About 2-[(2S,3S)-3-hydroxy-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]cyclopropyl]-3H-isoindol-1-one;2-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1H-pyrazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one

2-[(2S,3S)-3-hydroxy-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]cyclopropyl]-3H-isoindol-1-one;2-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1H-pyrazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one (PubChem CID 162181496) has the molecular formula C115H121N13O17S4 and a molecular weight of 2085.57 g/mol. Its IUPAC name is 2-[(2S,3S)-3-hydroxy-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]cyclopropyl]-3H-isoindol-1-one;2-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1H-pyrazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[(2S,3S)-3-hydroxy-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]cyclopropyl]-3H-isoindol-1-one;2-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1H-pyrazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one
• PubChem CID: 162181496
• Molecular Formula: C115H121N13O17S4
• Molecular Weight: 2085.57 g/mol
• Exact Mass: 2083.79
• IUPAC Name: 2-[(2S,3S)-3-hydroxy-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]cyclopropyl]-3H-isoindol-1-one;2-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1H-pyrazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one
• SMILES: CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2ccn[nH]2)cc1)N1Cc2ccccc2C1=O.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C2(N3Cc4ccccc4C3=O)CC2)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CS)N2Cc3ccccc3C2=O)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@H](C)O)N2Cc3ccccc3C2=O)cc1
• InChI: InChI=1S/C29H32N4O4.C29H31N3O5S.C29H29N3O4S.C28H29N3O4S2/c1-18(2)27(33-16-21-5-3-4-6-23(21)28(33)36)29(37)32-17-22(34)15-25(32)26(35)12-9-19-7-10-20(11-8-19)24-13-14-30-31-24;1-17-27(38-16-30-17)20-10-7-19(8-11-20)9-12-25(35)24-13-22(34)15-31(24)29(37)26(18(2)33)32-14-21-5-3-4-6-23(21)28(32)36;1-18-26(37-17-30-18)20-9-6-19(7-10-20)8-11-25(34)24-14-22(33)16-31(24)28(36)29(12-13-29)32-15-21-4-2-3-5-23(21)27(32)35;1-17-26(37-16-29-17)19-9-6-18(7-10-19)8-11-25(33)23-12-21(32)14-31(23)28(35)24(15-36)30-13-20-4-2-3-5-22(20)27(30)34/h3-8,10-11,13-14,18,22,25,27,34H,9,12,15-17H2,1-2H3,(H,30,31);3-8,10-11,16,18,22,24,26,33-34H,9,12-15H2,1-2H3;2-7,9-10,17,22,24,33H,8,11-16H2,1H3;2-7,9-10,16,21,23-24,32,36H,8,11-15H2,1H3/t22-,25+,27+;18-,22+,24-,26-;22-,24+;21-,23+,24+/m1011/s1
• InChIKey: ZPBWQYVUKLCOPU-DNLDRCQMSA-N
• XLogP: 13.52
• TPSA: 399.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 31
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2085.57
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-3-hydroxy-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]cyclopropyl]-3H-isoindol-1-one;2-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1H-pyrazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?

The IUPAC name of 2-[(2S,3S)-3-hydroxy-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]cyclopropyl]-3H-isoindol-1-one;2-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1H-pyrazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one (CID 162181496) is 2-[(2S,3S)-3-hydroxy-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]cyclopropyl]-3H-isoindol-1-one;2-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1H-pyrazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one.

What is the SMILES notation for 2-[(2S,3S)-3-hydroxy-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]cyclopropyl]-3H-isoindol-1-one;2-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1H-pyrazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?

The canonical SMILES for 2-[(2S,3S)-3-hydroxy-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]cyclopropyl]-3H-isoindol-1-one;2-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1H-pyrazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2ccn[nH]2)cc1)N1Cc2ccccc2C1=O.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C2(N3Cc4ccccc4C3=O)CC2)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CS)N2Cc3ccccc3C2=O)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@H](C)O)N2Cc3ccccc3C2=O)cc1.

What is the InChIKey of 2-[(2S,3S)-3-hydroxy-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]cyclopropyl]-3H-isoindol-1-one;2-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1H-pyrazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?

The InChIKey is ZPBWQYVUKLCOPU-DNLDRCQMSA-N. The full InChI is InChI=1S/C29H32N4O4.C29H31N3O5S.C29H29N3O4S.C28H29N3O4S2/c1-18(2)27(33-16-21-5-3-4-6-23(21)28(33)36)29(37)32-17-22(34)15-25(32)26(35)12-9-19-7-10-20(11-8-19)24-13-14-30-31-24;1-17-27(38-16-30-17)20-10-7-19(8-11-20)9-12-25(35)24-13-22(34)15-31(24)29(37)26(18(2)33)32-14-21-5-3-4-6-23(21)28(32)36;1-18-26(37-17-30-18)20-9-6-19(7-10-20)8-11-25(34)24-14-22(33)16-31(24)28(36)29(12-13-29)32-15-21-4-2-3-5-23(21)27(32)35;1-17-26(37-16-29-17)19-9-6-18(7-10-19)8-11-25(33)23-12-21(32)14-31(23)28(35)24(15-36)30-13-20-4-2-3-5-22(20)27(30)34/h3-8,10-11,13-14,18,22,25,27,34H,9,12,15-17H2,1-2H3,(H,30,31);3-8,10-11,16,18,22,24,26,33-34H,9,12-15H2,1-2H3;2-7,9-10,17,22,24,33H,8,11-16H2,1H3;2-7,9-10,16,21,23-24,32,36H,8,11-15H2,1H3/t22-,25+,27+;18-,22+,24-,26-;22-,24+;21-,23+,24+/m1011/s1.

What are the key properties of 2-[(2S,3S)-3-hydroxy-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]cyclopropyl]-3H-isoindol-1-one;2-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1H-pyrazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?

2-[(2S,3S)-3-hydroxy-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]cyclopropyl]-3H-isoindol-1-one;2-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1H-pyrazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one has a molecular weight of 2085.57 g/mol, XLogP of 13.52, 31 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S)-3-hydroxy-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one;2-[1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]cyclopropyl]-3H-isoindol-1-one;2-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-3H-isoindol-1-one;2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1H-pyrazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 162181496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).