[[4-[(2S)-1-amino-1,1-dideuterio-3-(naphthalen-2-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-bis(trideuteriomethyl)benzoate

C29H28N2O3 — CID 157355469

IUPAC[[4-[(2S)-1-amino-1,1-dideuterio-3-(naphthalen-2-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-bis(trideuteriomethyl)benzoate
SMILES[2H]C([2H])([2H])c1ccc(C(=O)OC([2H])([2H])c2ccc([C@H](C(=O)Nc3ccc4ccccc4c3)C([2H])([2H])N)cc2)c(C([2H])([2H])[2H])c1
InChIInChI=1S/C29H28N2O3/c1-19-7-14-26(20(2)15-19)29(33)34-18-21-8-10-23(11-9-21)27(17-30)28(32)31-25-13-12-22-5-3-4-6-24(22)16-25/h3-16,27H,17-18,30H2,1-2H3,(H,31,32)/t27-/m1/s1/i1D3,2D3,17D2,18D2
InChIKeyZTPYHRGEINXZDR-PHYATWGQSA-N
MW462.62 g/mol
LogP5.49
Rot. Bonds9

About [[4-[(2S)-1-amino-1,1-dideuterio-3-(naphthalen-2-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-bis(trideuteriomethyl)benzoate

[[4-[(2S)-1-amino-1,1-dideuterio-3-(naphthalen-2-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-bis(trideuteriomethyl)benzoate (PubChem CID 157355469) has the molecular formula C29H28N2O3 and a molecular weight of 462.62 g/mol. Its IUPAC name is [[4-[(2S)-1-amino-1,1-dideuterio-3-(naphthalen-2-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-bis(trideuteriomethyl)benzoate.

Molecular Properties

Compound Name[[4-[(2S)-1-amino-1,1-dideuterio-3-(naphthalen-2-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-bis(trideuteriomethyl)benzoate
PubChem CID157355469
Molecular FormulaC29H28N2O3
Molecular Weight462.62 g/mol
Exact Mass462.27
IUPAC Name[[4-[(2S)-1-amino-1,1-dideuterio-3-(naphthalen-2-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-bis(trideuteriomethyl)benzoate
SMILES[2H]C([2H])([2H])c1ccc(C(=O)OC([2H])([2H])c2ccc([C@H](C(=O)Nc3ccc4ccccc4c3)C([2H])([2H])N)cc2)c(C([2H])([2H])[2H])c1
InChIInChI=1S/C29H28N2O3/c1-19-7-14-26(20(2)15-19)29(33)34-18-21-8-10-23(11-9-21)27(17-30)28(32)31-25-13-12-22-5-3-4-6-24(22)16-25/h3-16,27H,17-18,30H2,1-2H3,(H,31,32)/t27-/m1/s1/i1D3,2D3,17D2,18D2
InChIKeyZTPYHRGEINXZDR-PHYATWGQSA-N
XLogP5.49
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [[4-[(2S)-1-amino-1,1-dideuterio-3-(naphthalen-2-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-bis(trideuteriomethyl)benzoate with MolForge

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Related Compounds

[[4-[(2S)-1-amino-1,1-dideuterio-3-(isoquinolin-6-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate
CID 156630360
[4-[(2S)-3-amino-1-[(4-deuterio-3-methylisoquinolin-6-yl)amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;[[4-[(2S)-3-amino-1-[(5-deuterionaphthalen-2-yl)amino]-1-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate;[4-[(2S)-3-amino-1-[(5-deuterionaphthalen-2-yl)amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;[4-[(2S)-3-amino-1-[(3-methylisoquinolin-6-yl)amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;[[4-[(2S)-3-amino-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate;[[4-[(2R)-1-amino-1,1,2-trideuterio-3-(naphthalen-2-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-bis(trideuteriomethyl)benzoate
CID 158673805
[[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
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796123
[4-[3-amino-1-(isoquinolin-8-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate
CID 166007945
3-amino-N-naphthalen-2-yl-2-[3-(propan-2-yloxymethyl)phenyl]propanamide
CID 157147686
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]-N-methylcarbamate;2,4-dimethylbenzoic acid;[4-[1-(isoquinolin-6-ylamino)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate
CID 162200997
(2R)-2-(4-methylphenoxy)-N-naphthalen-2-ylpropanamide
CID 837371
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] (2S)-2-hydroxy-2-phenylacetate
CID 7821829
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972159
2-(2,4-dimethylanilino)-N-naphthalen-2-ylpropanamide
CID 3283629
(2R)-2-amino-3-methyl-N-naphthalen-2-ylbutanamide
CID 671224

Frequently Asked Questions

What is the IUPAC name of [[4-[(2S)-1-amino-1,1-dideuterio-3-(naphthalen-2-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-bis(trideuteriomethyl)benzoate?
The IUPAC name of [[4-[(2S)-1-amino-1,1-dideuterio-3-(naphthalen-2-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-bis(trideuteriomethyl)benzoate (CID 157355469) is [[4-[(2S)-1-amino-1,1-dideuterio-3-(naphthalen-2-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-bis(trideuteriomethyl)benzoate.
What is the SMILES notation for [[4-[(2S)-1-amino-1,1-dideuterio-3-(naphthalen-2-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-bis(trideuteriomethyl)benzoate?
The canonical SMILES for [[4-[(2S)-1-amino-1,1-dideuterio-3-(naphthalen-2-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-bis(trideuteriomethyl)benzoate is [2H]C([2H])([2H])c1ccc(C(=O)OC([2H])([2H])c2ccc([C@H](C(=O)Nc3ccc4ccccc4c3)C([2H])([2H])N)cc2)c(C([2H])([2H])[2H])c1.
What is the InChIKey of [[4-[(2S)-1-amino-1,1-dideuterio-3-(naphthalen-2-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-bis(trideuteriomethyl)benzoate?
The InChIKey is ZTPYHRGEINXZDR-PHYATWGQSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-19-7-14-26(20(2)15-19)29(33)34-18-21-8-10-23(11-9-21)27(17-30)28(32)31-25-13-12-22-5-3-4-6-24(22)16-25/h3-16,27H,17-18,30H2,1-2H3,(H,31,32)/t27-/m1/s1/i1D3,2D3,17D2,18D2.
What are the key properties of [[4-[(2S)-1-amino-1,1-dideuterio-3-(naphthalen-2-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-bis(trideuteriomethyl)benzoate?
[[4-[(2S)-1-amino-1,1-dideuterio-3-(naphthalen-2-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-bis(trideuteriomethyl)benzoate has a molecular weight of 462.62 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(2S)-1-amino-1,1-dideuterio-3-(naphthalen-2-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-bis(trideuteriomethyl)benzoate is sourced from PubChem (CID 157355469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).