(2S,4R)-1-[(2S)-2-[[4-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C58H69FN8O8S2 — CID 146526506

About (2S,4R)-1-[(2S)-2-[[4-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[4-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 146526506) has the molecular formula C58H69FN8O8S2 and a molecular weight of 1089.37 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[4-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[4-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 146526506
• Molecular Formula: C58H69FN8O8S2
• Molecular Weight: 1089.37 g/mol
• Exact Mass: 1088.47
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[4-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](OC3CCC(C(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)CN2C(=O)[C@H](C(C)C)N2Cc3c(F)cccc3C2=O)cc1
• InChI: InChI=1S/C58H69FN8O8S2/c1-32(2)48(67-29-44-43(55(67)72)9-8-10-45(44)59)56(73)66-28-42(24-47(66)54(71)61-26-36-13-17-38(18-14-36)50-34(4)63-31-77-50)75-41-21-19-39(20-22-41)52(69)64-51(58(5,6)7)57(74)65-27-40(68)23-46(65)53(70)60-25-35-11-15-37(16-12-35)49-33(3)62-30-76-49/h8-18,30-32,39-42,46-48,51,68H,19-29H2,1-7H3,(H,60,70)(H,61,71)(H,64,69)/t39?,40-,41?,42-,46+,47+,48+,51-/m1/s1
• InChIKey: XEUAUUJLYLGUTJ-WTVFPDEHSA-N
• XLogP: 7.34
• TPSA: 203.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.37
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[4-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[4-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 146526506) is (2S,4R)-1-[(2S)-2-[[4-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[4-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[4-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](OC3CCC(C(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)CN2C(=O)[C@H](C(C)C)N2Cc3c(F)cccc3C2=O)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[4-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is XEUAUUJLYLGUTJ-WTVFPDEHSA-N. The full InChI is InChI=1S/C58H69FN8O8S2/c1-32(2)48(67-29-44-43(55(67)72)9-8-10-45(44)59)56(73)66-28-42(24-47(66)54(71)61-26-36-13-17-38(18-14-36)50-34(4)63-31-77-50)75-41-21-19-39(20-22-41)52(69)64-51(58(5,6)7)57(74)65-27-40(68)23-46(65)53(70)60-25-35-11-15-37(16-12-35)49-33(3)62-30-76-49/h8-18,30-32,39-42,46-48,51,68H,19-29H2,1-7H3,(H,60,70)(H,61,71)(H,64,69)/t39?,40-,41?,42-,46+,47+,48+,51-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[4-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[4-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1089.37 g/mol, XLogP of 7.34, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[4-[(3R,5S)-1-[(2S)-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxycyclohexanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146526506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).