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

C55H62N8O9S2 — CID 135175061

About (2S,4S)-4-hydroxy-4-(hydroxymethyl)-N-[[4-[4-[(3R,4R)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-4-(3-methyl-1,2-oxazol-5-yl)-5-oxopentyl]-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-[(3R,4R)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-4-(3-methyl-1,2-oxazol-5-yl)-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 135175061) has the molecular formula C55H62N8O9S2 and a molecular weight of 1043.28 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-4-(hydroxymethyl)-N-[[4-[4-[(3R,4R)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-4-(3-methyl-1,2-oxazol-5-yl)-5-oxopentyl]-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-[(3R,4R)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-4-(3-methyl-1,2-oxazol-5-yl)-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 135175061
• Molecular Formula: C55H62N8O9S2
• Molecular Weight: 1043.28 g/mol
• Exact Mass: 1042.41
• IUPAC Name: (2S,4S)-4-hydroxy-4-(hydroxymethyl)-N-[[4-[4-[(3R,4R)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-4-(3-methyl-1,2-oxazol-5-yl)-5-oxopentyl]-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)CCc2ncsc2-c2ccc(CNC(=O)[C@@H]3C[C@@](O)(CO)CN3C(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)cc2)on1
• InChI: InChI=1S/C55H62N8O9S2/c1-31(2)47(62-25-39-8-6-7-9-41(39)52(62)68)54(70)63-27-55(71,28-64)22-44(63)51(67)57-24-36-13-17-38(18-14-36)49-42(59-30-74-49)19-10-32(3)46(45-20-33(4)60-72-45)53(69)61-26-40(65)21-43(61)50(66)56-23-35-11-15-37(16-12-35)48-34(5)58-29-73-48/h6-9,11-18,20,29-32,40,43-44,46-47,64-65,71H,10,19,21-28H2,1-5H3,(H,56,66)(H,57,67)/t32-,40-,43+,44+,46-,47+,55+/m1/s1
• InChIKey: XXKRLDFTQYYAJF-WEMNHPOGSA-N
• XLogP: 5.79
• TPSA: 231.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.28
LogP ≤ 5	5.79
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-[(3R,4R)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-4-(3-methyl-1,2-oxazol-5-yl)-5-oxopentyl]-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-[(3R,4R)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-4-(3-methyl-1,2-oxazol-5-yl)-5-oxopentyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (CID 135175061) is (2S,4S)-4-hydroxy-4-(hydroxymethyl)-N-[[4-[4-[(3R,4R)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-4-(3-methyl-1,2-oxazol-5-yl)-5-oxopentyl]-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-[(3R,4R)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-4-(3-methyl-1,2-oxazol-5-yl)-5-oxopentyl]-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-[(3R,4R)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-4-(3-methyl-1,2-oxazol-5-yl)-5-oxopentyl]-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)CCc2ncsc2-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-[(3R,4R)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-4-(3-methyl-1,2-oxazol-5-yl)-5-oxopentyl]-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 XXKRLDFTQYYAJF-WEMNHPOGSA-N. The full InChI is InChI=1S/C55H62N8O9S2/c1-31(2)47(62-25-39-8-6-7-9-41(39)52(62)68)54(70)63-27-55(71,28-64)22-44(63)51(67)57-24-36-13-17-38(18-14-36)49-42(59-30-74-49)19-10-32(3)46(45-20-33(4)60-72-45)53(69)61-26-40(65)21-43(61)50(66)56-23-35-11-15-37(16-12-35)48-34(5)58-29-73-48/h6-9,11-18,20,29-32,40,43-44,46-47,64-65,71H,10,19,21-28H2,1-5H3,(H,56,66)(H,57,67)/t32-,40-,43+,44+,46-,47+,55+/m1/s1.

What are the key properties of (2S,4S)-4-hydroxy-4-(hydroxymethyl)-N-[[4-[4-[(3R,4R)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-4-(3-methyl-1,2-oxazol-5-yl)-5-oxopentyl]-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-[(3R,4R)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-4-(3-methyl-1,2-oxazol-5-yl)-5-oxopentyl]-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 1043.28 g/mol, XLogP of 5.79, 18 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-[(3R,4R)-5-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-4-(3-methyl-1,2-oxazol-5-yl)-5-oxopentyl]-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 135175061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).