(2R)-3-(dibenzylamino)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile

C30H35N3O2 — CID 10624172

IUPAC(2R)-3-(dibenzylamino)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile
SMILESCN([C@@H](C#N)CN(Cc1ccccc1)Cc1ccccc1)[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C30H35N3O2/c1-30(2)34-23-28(29(35-30)26-17-11-6-12-18-26)32(3)27(19-31)22-33(20-24-13-7-4-8-14-24)21-25-15-9-5-10-16-25/h4-18,27-29H,20-23H2,1-3H3/t27-,28-,29-/m0/s1
InChIKeyWDPICFGPBSDCKX-AWCRTANDSA-N
MW469.63 g/mol
LogP5.41
Rot. Bonds9

About (2R)-3-(dibenzylamino)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile

(2R)-3-(dibenzylamino)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile (PubChem CID 10624172) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is (2R)-3-(dibenzylamino)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile.

Molecular Properties

Compound Name(2R)-3-(dibenzylamino)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile
PubChem CID10624172
Molecular FormulaC30H35N3O2
Molecular Weight469.63 g/mol
Exact Mass469.27
IUPAC Name(2R)-3-(dibenzylamino)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile
SMILESCN([C@@H](C#N)CN(Cc1ccccc1)Cc1ccccc1)[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C30H35N3O2/c1-30(2)34-23-28(29(35-30)26-17-11-6-12-18-26)32(3)27(19-31)22-33(20-24-13-7-4-8-14-24)21-25-15-9-5-10-16-25/h4-18,27-29H,20-23H2,1-3H3/t27-,28-,29-/m0/s1
InChIKeyWDPICFGPBSDCKX-AWCRTANDSA-N
XLogP5.41
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(dibenzylamino)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile?
The IUPAC name of (2R)-3-(dibenzylamino)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile (CID 10624172) is (2R)-3-(dibenzylamino)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile.
What is the SMILES notation for (2R)-3-(dibenzylamino)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile?
The canonical SMILES for (2R)-3-(dibenzylamino)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile is CN([C@@H](C#N)CN(Cc1ccccc1)Cc1ccccc1)[C@H]1COC(C)(C)O[C@H]1c1ccccc1.
What is the InChIKey of (2R)-3-(dibenzylamino)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile?
The InChIKey is WDPICFGPBSDCKX-AWCRTANDSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-30(2)34-23-28(29(35-30)26-17-11-6-12-18-26)32(3)27(19-31)22-33(20-24-13-7-4-8-14-24)21-25-15-9-5-10-16-25/h4-18,27-29H,20-23H2,1-3H3/t27-,28-,29-/m0/s1.
What are the key properties of (2R)-3-(dibenzylamino)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile?
(2R)-3-(dibenzylamino)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile has a molecular weight of 469.63 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(dibenzylamino)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile is sourced from PubChem (CID 10624172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).