(2S,4S)-4-hydroxy-4-(hydroxymethyl)-N-[[4-[4-[(2S,3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutan-2-yl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

C53H58N8O9S2 — CID 135172416

About (2S,4S)-4-hydroxy-4-(hydroxymethyl)-N-[[4-[4-[(2S,3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutan-2-yl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4S)-4-hydroxy-4-(hydroxymethyl)-N-[[4-[4-[(2S,3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutan-2-yl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 135172416) has the molecular formula C53H58N8O9S2 and a molecular weight of 1015.23 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-4-(hydroxymethyl)-N-[[4-[4-[(2S,3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutan-2-yl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-4-hydroxy-4-(hydroxymethyl)-N-[[4-[4-[(2S,3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutan-2-yl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 135172416
• Molecular Formula: C53H58N8O9S2
• Molecular Weight: 1015.23 g/mol
• Exact Mass: 1014.38
• IUPAC Name: (2S,4S)-4-hydroxy-4-(hydroxymethyl)-N-[[4-[4-[(2S,3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutan-2-yl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)[C@H](C)c2ncsc2-c2ccc(CNC(=O)[C@@H]3C[C@@](O)(CO)CN3C(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)cc2)on1
• InChI: InChI=1S/C53H58N8O9S2/c1-29(2)45(60-23-37-8-6-7-9-39(37)50(60)66)52(68)61-25-53(69,26-62)20-41(61)49(65)55-22-34-12-16-36(17-13-34)47-44(57-28-72-47)31(4)43(42-18-30(3)58-70-42)51(67)59-24-38(63)19-40(59)48(64)54-21-33-10-14-35(15-11-33)46-32(5)56-27-71-46/h6-18,27-29,31,38,40-41,43,45,62-63,69H,19-26H2,1-5H3,(H,54,64)(H,55,65)/t31-,38+,40-,41-,43+,45-,53-/m0/s1
• InChIKey: LENNMDLXVQGKBZ-VZFKGREPSA-N
• XLogP: 5.33
• TPSA: 231.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.23
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-4-(hydroxymethyl)-N-[[4-[4-[(2S,3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutan-2-yl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-4-hydroxy-4-(hydroxymethyl)-N-[[4-[4-[(2S,3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutan-2-yl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (CID 135172416) is (2S,4S)-4-hydroxy-4-(hydroxymethyl)-N-[[4-[4-[(2S,3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutan-2-yl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-4-hydroxy-4-(hydroxymethyl)-N-[[4-[4-[(2S,3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutan-2-yl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-4-hydroxy-4-(hydroxymethyl)-N-[[4-[4-[(2S,3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutan-2-yl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)[C@H](C)c2ncsc2-c2ccc(CNC(=O)[C@@H]3C[C@@](O)(CO)CN3C(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)cc2)on1.

What is the InChIKey of (2S,4S)-4-hydroxy-4-(hydroxymethyl)-N-[[4-[4-[(2S,3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutan-2-yl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is LENNMDLXVQGKBZ-VZFKGREPSA-N. The full InChI is InChI=1S/C53H58N8O9S2/c1-29(2)45(60-23-37-8-6-7-9-39(37)50(60)66)52(68)61-25-53(69,26-62)20-41(61)49(65)55-22-34-12-16-36(17-13-34)47-44(57-28-72-47)31(4)43(42-18-30(3)58-70-42)51(67)59-24-38(63)19-40(59)48(64)54-21-33-10-14-35(15-11-33)46-32(5)56-27-71-46/h6-18,27-29,31,38,40-41,43,45,62-63,69H,19-26H2,1-5H3,(H,54,64)(H,55,65)/t31-,38+,40-,41-,43+,45-,53-/m0/s1.

What are the key properties of (2S,4S)-4-hydroxy-4-(hydroxymethyl)-N-[[4-[4-[(2S,3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutan-2-yl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?

(2S,4S)-4-hydroxy-4-(hydroxymethyl)-N-[[4-[4-[(2S,3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutan-2-yl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1015.23 g/mol, XLogP of 5.33, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-hydroxy-4-(hydroxymethyl)-N-[[4-[4-[(2S,3R)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutan-2-yl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135172416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).