(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)-2-[2-[2-[2-[2-[2-[4-[[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]methyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]methyl]pyrrolidine-2-carboxamide

C58H106N12O9S — CID 176777413

About (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)-2-[2-[2-[2-[2-[2-[4-[[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]methyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)-2-[2-[2-[2-[2-[2-[4-[[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]methyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 176777413) has the molecular formula C58H106N12O9S and a molecular weight of 1147.63 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)-2-[2-[2-[2-[2-[2-[4-[[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]methyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)-2-[2-[2-[2-[2-[2-[4-[[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]methyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 176777413
• Molecular Formula: C58H106N12O9S
• Molecular Weight: 1147.63 g/mol
• Exact Mass: 1146.79
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)-2-[2-[2-[2-[2-[2-[4-[[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]methyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CCC(CC)C1CC(N[C@H]2CC[C@H](NCC3CN(CCOCCOCCOCCOCCOC4CC(C5SCNC5C)CCC4CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H](C(C)C)N4CC5CCCCC5C4=O)NN3)C2)N2NCCC2N1
• InChI: InChI=1S/C58H106N12O9S/c1-6-40(7-2)49-31-53(70-52(64-49)16-17-62-70)63-45-15-14-44(29-45)59-33-46-35-67(66-65-46)18-19-75-20-21-76-22-23-77-24-25-78-26-27-79-51-28-41(55-39(5)61-37-80-55)12-13-42(51)32-60-56(72)50-30-47(71)36-68(50)58(74)54(38(3)4)69-34-43-10-8-9-11-48(43)57(69)73/h38-55,59,61-66,71H,6-37H2,1-5H3,(H,60,72)/t39?,41?,42?,43?,44-,45-,46?,47+,48?,49?,50-,51?,52?,53?,54-,55?/m0/s1
• InChIKey: VSQXZZKJRZMDDI-BJEWTKMKSA-N
• XLogP: 2.11
• TPSA: 226.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.63
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)-2-[2-[2-[2-[2-[2-[4-[[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]methyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)-2-[2-[2-[2-[2-[2-[4-[[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]methyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]methyl]pyrrolidine-2-carboxamide (CID 176777413) is (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)-2-[2-[2-[2-[2-[2-[4-[[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]methyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)-2-[2-[2-[2-[2-[2-[4-[[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]methyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)-2-[2-[2-[2-[2-[2-[4-[[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]methyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]methyl]pyrrolidine-2-carboxamide is CCC(CC)C1CC(N[C@H]2CC[C@H](NCC3CN(CCOCCOCCOCCOCCOC4CC(C5SCNC5C)CCC4CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H](C(C)C)N4CC5CCCCC5C4=O)NN3)C2)N2NCCC2N1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)-2-[2-[2-[2-[2-[2-[4-[[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]methyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is VSQXZZKJRZMDDI-BJEWTKMKSA-N. The full InChI is InChI=1S/C58H106N12O9S/c1-6-40(7-2)49-31-53(70-52(64-49)16-17-62-70)63-45-15-14-44(29-45)59-33-46-35-67(66-65-46)18-19-75-20-21-76-22-23-77-24-25-78-26-27-79-51-28-41(55-39(5)61-37-80-55)12-13-42(51)32-60-56(72)50-30-47(71)36-68(50)58(74)54(38(3)4)69-34-43-10-8-9-11-48(43)57(69)73/h38-55,59,61-66,71H,6-37H2,1-5H3,(H,60,72)/t39?,41?,42?,43?,44-,45-,46?,47+,48?,49?,50-,51?,52?,53?,54-,55?/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)-2-[2-[2-[2-[2-[2-[4-[[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]methyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)-2-[2-[2-[2-[2-[2-[4-[[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]methyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1147.63 g/mol, XLogP of 2.11, 31 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)-2-[2-[2-[2-[2-[2-[4-[[[(1S,3S)-3-[(5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]methyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176777413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).