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

C58H65N7O8S — CID 153216585

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

(2S,4R)-N-[[4-cyclobutyl-3-[(3S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxo-3-(3-oxo-1H-isoindol-2-yl)butyl]phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 153216585) has the molecular formula C58H65N7O8S and a molecular weight of 1020.27 g/mol. Its IUPAC name is (2S,4R)-N-[[4-cyclobutyl-3-[(3S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxo-3-(3-oxo-1H-isoindol-2-yl)butyl]phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[[4-cyclobutyl-3-[(3S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxo-3-(3-oxo-1H-isoindol-2-yl)butyl]phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 153216585
• Molecular Formula: C58H65N7O8S
• Molecular Weight: 1020.27 g/mol
• Exact Mass: 1019.46
• IUPAC Name: (2S,4R)-N-[[4-cyclobutyl-3-[(3S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxo-3-(3-oxo-1H-isoindol-2-yl)butyl]phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)Cc2cc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)ccc2C2CCC2)N2Cc3ccccc3C2=O)cc1
• InChI: InChI=1S/C58H65N7O8S/c1-33(2)50(64-28-40-10-5-7-14-46(40)55(64)70)57(72)62-30-43(66)24-48(62)54(69)60-27-37-18-21-45(38-12-9-13-38)42(23-37)22-34(3)51(65-29-41-11-6-8-15-47(41)56(65)71)58(73)63-31-44(67)25-49(63)53(68)59-26-36-16-19-39(20-17-36)52-35(4)61-32-74-52/h5-8,10-11,14-21,23,32-34,38,43-44,48-51,66-67H,9,12-13,22,24-31H2,1-4H3,(H,59,68)(H,60,69)/t34?,43-,44-,48+,49+,50+,51+/m1/s1
• InChIKey: WMVFZZWOVALQND-SRFFZCQOSA-N
• XLogP: 6.13
• TPSA: 192.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1020.27
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-N-[[4-cyclobutyl-3-[(3S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxo-3-(3-oxo-1H-isoindol-2-yl)butyl]phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (CID 153216585) is (2S,4R)-N-[[4-cyclobutyl-3-[(3S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxo-3-(3-oxo-1H-isoindol-2-yl)butyl]phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-N-[[4-cyclobutyl-3-[(3S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxo-3-(3-oxo-1H-isoindol-2-yl)butyl]phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)Cc2cc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)ccc2C2CCC2)N2Cc3ccccc3C2=O)cc1.

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

The InChIKey is WMVFZZWOVALQND-SRFFZCQOSA-N. The full InChI is InChI=1S/C58H65N7O8S/c1-33(2)50(64-28-40-10-5-7-14-46(40)55(64)70)57(72)62-30-43(66)24-48(62)54(69)60-27-37-18-21-45(38-12-9-13-38)42(23-37)22-34(3)51(65-29-41-11-6-8-15-47(41)56(65)71)58(73)63-31-44(67)25-49(63)53(68)59-26-36-16-19-39(20-17-36)52-35(4)61-32-74-52/h5-8,10-11,14-21,23,32-34,38,43-44,48-51,66-67H,9,12-13,22,24-31H2,1-4H3,(H,59,68)(H,60,69)/t34?,43-,44-,48+,49+,50+,51+/m1/s1.

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

(2S,4R)-N-[[4-cyclobutyl-3-[(3S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxo-3-(3-oxo-1H-isoindol-2-yl)butyl]phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1020.27 g/mol, XLogP of 6.13, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[[4-cyclobutyl-3-[(3S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-4-oxo-3-(3-oxo-1H-isoindol-2-yl)butyl]phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 153216585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).