(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C34H46N6O8 — CID 155584626

About (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 155584626) has the molecular formula C34H46N6O8 and a molecular weight of 666.78 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 155584626
• Molecular Formula: C34H46N6O8
• Molecular Weight: 666.78 g/mol
• Exact Mass: 666.34
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cnc(Nc2ccc3cnccc3c2)cc1OCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(N)=O)C(C)(C)C
• InChI: InChI=1S/C34H46N6O8/c1-22-18-37-29(38-25-6-5-24-19-36-8-7-23(24)15-25)17-28(22)48-14-13-46-10-9-45-11-12-47-21-30(42)39-31(34(2,3)4)33(44)40-20-26(41)16-27(40)32(35)43/h5-8,15,17-19,26-27,31,41H,9-14,16,20-21H2,1-4H3,(H2,35,43)(H,37,38)(H,39,42)/t26-,27+,31-/m1/s1
• InChIKey: DVYABKSLDFBLKY-FMVCKAMOSA-N
• XLogP: 2.09
• TPSA: 187.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.78
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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)-2-[[2-[2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 155584626) is (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is Cc1cnc(Nc2ccc3cnccc3c2)cc1OCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(N)=O)C(C)(C)C.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is DVYABKSLDFBLKY-FMVCKAMOSA-N. The full InChI is InChI=1S/C34H46N6O8/c1-22-18-37-29(38-25-6-5-24-19-36-8-7-23(24)15-25)17-28(22)48-14-13-46-10-9-45-11-12-47-21-30(42)39-31(34(2,3)4)33(44)40-20-26(41)16-27(40)32(35)43/h5-8,15,17-19,26-27,31,41H,9-14,16,20-21H2,1-4H3,(H2,35,43)(H,37,38)(H,39,42)/t26-,27+,31-/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 666.78 g/mol, XLogP of 2.09, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[[2-[2-[2-[2-[[2-(isoquinolin-6-ylamino)-5-methyl-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155584626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).