[[4-[(2S)-1-amino-1,1-dideuterio-3-(isoquinolin-6-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate

C28H27N3O3 — CID 156630360

IUPAC[[4-[(2S)-1-amino-1,1-dideuterio-3-(isoquinolin-6-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate
SMILES[2H]C([2H])(OC(=O)c1ccc(C)cc1C)c1ccc([C@H](C(=O)Nc2ccc3cnccc3c2)C([2H])([2H])N)cc1
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-/m1/s1/i15D2,17D2
InChIKeyOURRXQUGYQRVML-YLLHWVKMSA-N
MW457.57 g/mol
LogP4.89
Rot. Bonds7

About [[4-[(2S)-1-amino-1,1-dideuterio-3-(isoquinolin-6-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate

[[4-[(2S)-1-amino-1,1-dideuterio-3-(isoquinolin-6-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate (PubChem CID 156630360) has the molecular formula C28H27N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is [[4-[(2S)-1-amino-1,1-dideuterio-3-(isoquinolin-6-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[[4-[(2S)-1-amino-1,1-dideuterio-3-(isoquinolin-6-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate
PubChem CID156630360
Molecular FormulaC28H27N3O3
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name[[4-[(2S)-1-amino-1,1-dideuterio-3-(isoquinolin-6-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate
SMILES[2H]C([2H])(OC(=O)c1ccc(C)cc1C)c1ccc([C@H](C(=O)Nc2ccc3cnccc3c2)C([2H])([2H])N)cc1
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-/m1/s1/i15D2,17D2
InChIKeyOURRXQUGYQRVML-YLLHWVKMSA-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 ≤ 500457.57
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [[4-[(2S)-1-amino-1,1-dideuterio-3-(isoquinolin-6-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate?
The IUPAC name of [[4-[(2S)-1-amino-1,1-dideuterio-3-(isoquinolin-6-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate (CID 156630360) is [[4-[(2S)-1-amino-1,1-dideuterio-3-(isoquinolin-6-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate.
What is the SMILES notation for [[4-[(2S)-1-amino-1,1-dideuterio-3-(isoquinolin-6-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate?
The canonical SMILES for [[4-[(2S)-1-amino-1,1-dideuterio-3-(isoquinolin-6-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate is [2H]C([2H])(OC(=O)c1ccc(C)cc1C)c1ccc([C@H](C(=O)Nc2ccc3cnccc3c2)C([2H])([2H])N)cc1.
What is the InChIKey of [[4-[(2S)-1-amino-1,1-dideuterio-3-(isoquinolin-6-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate?
The InChIKey is OURRXQUGYQRVML-YLLHWVKMSA-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-/m1/s1/i15D2,17D2.
What are the key properties of [[4-[(2S)-1-amino-1,1-dideuterio-3-(isoquinolin-6-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate?
[[4-[(2S)-1-amino-1,1-dideuterio-3-(isoquinolin-6-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate has a molecular weight of 457.57 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-dideuterio-3-(isoquinolin-6-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate is sourced from PubChem (CID 156630360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).