[[4-[(2S)-1-amino-1,1,2-trideuterio-3-[(1-deuterioisoquinolin-6-yl)amino]-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate

C₂₈H₂₇N₃O₃ — CID 156630369

About [[4-[(2S)-1-amino-1,1,2-trideuterio-3-[(1-deuterioisoquinolin-6-yl)amino]-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate

[[4-[(2S)-1-amino-1,1,2-trideuterio-3-[(1-deuterioisoquinolin-6-yl)amino]-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate (PubChem CID 156630369) has the molecular formula C₂₈H₂₇N₃O₃ and a molecular weight of 459.58 g/mol. Its IUPAC name is [[4-[(2S)-1-amino-1,1,2-trideuterio-3-[(1-deuterioisoquinolin-6-yl)amino]-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate.

Molecular Properties

• Compound Name: [[4-[(2S)-1-amino-1,1,2-trideuterio-3-[(1-deuterioisoquinolin-6-yl)amino]-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate
• PubChem CID: 156630369
• Molecular Formula: C₂₈H₂₇N₃O₃
• Molecular Weight: 459.58 g/mol
• Exact Mass: 459.24
• IUPAC Name: [[4-[(2S)-1-amino-1,1,2-trideuterio-3-[(1-deuterioisoquinolin-6-yl)amino]-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate
• SMILES: [2H]c1nccc2cc(NC(=O)[C@]([2H])(c3ccc(C([2H])([2H])OC(=O)c4ccc(C)cc4C)cc3)C([2H])([2H])N)ccc12
• InChI: InChI=1S/C28H27N3O3/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32)/t26-/m0/s1/i15D2,16D,17D2,26D
• InChIKey: OURRXQUGYQRVML-KIPNHWLLSA-N
• XLogP: 4.89
• TPSA: 94.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.58
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [[4-[(2S)-1-amino-1,1,2-trideuterio-3-[(1-deuterioisoquinolin-6-yl)amino]-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate?

The IUPAC name of [[4-[(2S)-1-amino-1,1,2-trideuterio-3-[(1-deuterioisoquinolin-6-yl)amino]-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate (CID 156630369) is [[4-[(2S)-1-amino-1,1,2-trideuterio-3-[(1-deuterioisoquinolin-6-yl)amino]-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate.

What is the SMILES notation for [[4-[(2S)-1-amino-1,1,2-trideuterio-3-[(1-deuterioisoquinolin-6-yl)amino]-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate?

The canonical SMILES for [[4-[(2S)-1-amino-1,1,2-trideuterio-3-[(1-deuterioisoquinolin-6-yl)amino]-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate is [2H]c1nccc2cc(NC(=O)[C@]([2H])(c3ccc(C([2H])([2H])OC(=O)c4ccc(C)cc4C)cc3)C([2H])([2H])N)ccc12.

What is the InChIKey of [[4-[(2S)-1-amino-1,1,2-trideuterio-3-[(1-deuterioisoquinolin-6-yl)amino]-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate?

The InChIKey is OURRXQUGYQRVML-KIPNHWLLSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32)/t26-/m0/s1/i15D2,16D,17D2,26D.

What are the key properties of [[4-[(2S)-1-amino-1,1,2-trideuterio-3-[(1-deuterioisoquinolin-6-yl)amino]-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate?

[[4-[(2S)-1-amino-1,1,2-trideuterio-3-[(1-deuterioisoquinolin-6-yl)amino]-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate has a molecular weight of 459.58 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[(2S)-1-amino-1,1,2-trideuterio-3-[(1-deuterioisoquinolin-6-yl)amino]-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate is sourced from PubChem (CID 156630369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156630369 — identifiers, structure, computed properties (public domain)

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