(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)-2-[2-[2-[4-[[[2-[[(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]acetyl]amino]methyl]triazolidin-1-yl]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide

C54H85N13O7S — CID 167062422

About (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)-2-[2-[2-[4-[[[2-[[(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]acetyl]amino]methyl]triazolidin-1-yl]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)-2-[2-[2-[4-[[[2-[[(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]acetyl]amino]methyl]triazolidin-1-yl]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 167062422) has the molecular formula C54H85N13O7S and a molecular weight of 1060.42 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)-2-[2-[2-[4-[[[2-[[(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]acetyl]amino]methyl]triazolidin-1-yl]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)-2-[2-[2-[4-[[[2-[[(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]acetyl]amino]methyl]triazolidin-1-yl]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 167062422
• Molecular Formula: C54H85N13O7S
• Molecular Weight: 1060.42 g/mol
• Exact Mass: 1059.64
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)-2-[2-[2-[4-[[[2-[[(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]acetyl]amino]methyl]triazolidin-1-yl]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CCC(CC)C1CC(N[C@H]2CC[C@H](NCC(=O)NCC3CN(CCOCCOc4cc(C5SCNC5C)ccc4CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H](C(C)C)N4Cc5ccccc5C4=O)NN3)C2)N2NCCC2N1
• InChI: InChI=1S/C54H85N13O7S/c1-6-35(7-2)44-25-48(67-47(61-44)16-17-59-67)60-40-15-14-39(23-40)55-28-49(69)56-27-41-30-64(63-62-41)18-19-73-20-21-74-46-22-36(51-34(5)58-32-75-51)12-13-37(46)26-57-52(70)45-24-42(68)31-65(45)54(72)50(33(3)4)66-29-38-10-8-9-11-43(38)53(66)71/h8-13,22,33-35,39-42,44-45,47-48,50-51,55,58-63,68H,6-7,14-21,23-32H2,1-5H3,(H,56,69)(H,57,70)/t34?,39-,40-,41?,42+,44?,45-,47?,48?,50-,51?/m0/s1
• InChIKey: BDRWTHKGHIOGNI-JTTFEXJWSA-N
• XLogP: 1.63
• TPSA: 228.20 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.42
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

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-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)-2-[2-[2-[4-[[[2-[[(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]acetyl]amino]methyl]triazolidin-1-yl]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)-2-[2-[2-[4-[[[2-[[(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]acetyl]amino]methyl]triazolidin-1-yl]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide (CID 167062422) is (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)-2-[2-[2-[4-[[[2-[[(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]acetyl]amino]methyl]triazolidin-1-yl]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)-2-[2-[2-[4-[[[2-[[(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]acetyl]amino]methyl]triazolidin-1-yl]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)-2-[2-[2-[4-[[[2-[[(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]acetyl]amino]methyl]triazolidin-1-yl]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide is CCC(CC)C1CC(N[C@H]2CC[C@H](NCC(=O)NCC3CN(CCOCCOc4cc(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-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)-2-[2-[2-[4-[[[2-[[(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]acetyl]amino]methyl]triazolidin-1-yl]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is BDRWTHKGHIOGNI-JTTFEXJWSA-N. The full InChI is InChI=1S/C54H85N13O7S/c1-6-35(7-2)44-25-48(67-47(61-44)16-17-59-67)60-40-15-14-39(23-40)55-28-49(69)56-27-41-30-64(63-62-41)18-19-73-20-21-74-46-22-36(51-34(5)58-32-75-51)12-13-37(46)26-57-52(70)45-24-42(68)31-65(45)54(72)50(33(3)4)66-29-38-10-8-9-11-43(38)53(66)71/h8-13,22,33-35,39-42,44-45,47-48,50-51,55,58-63,68H,6-7,14-21,23-32H2,1-5H3,(H,56,69)(H,57,70)/t34?,39-,40-,41?,42+,44?,45-,47?,48?,50-,51?/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)-2-[2-[2-[4-[[[2-[[(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]acetyl]amino]methyl]triazolidin-1-yl]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)-2-[2-[2-[4-[[[2-[[(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]acetyl]amino]methyl]triazolidin-1-yl]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1060.42 g/mol, XLogP of 1.63, 24 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)-2-[2-[2-[4-[[[2-[[(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]acetyl]amino]methyl]triazolidin-1-yl]ethoxy]ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167062422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).