[[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

IUPAC[[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
InChIInChI=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
InChIKeyOURRXQUGYQRVML-KIPNHWLLSA-N
MW459.58 g/mol
LogP4.89
Rot. Bonds7

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 CID156630369
Molecular FormulaC28H27N3O3
Molecular Weight459.58 g/mol
Exact Mass459.24
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
InChIInChI=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
InChIKeyOURRXQUGYQRVML-KIPNHWLLSA-N
XLogP4.89
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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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).