(2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]-2-naphthalen-2-ylbutanenitrile

C26H28N2O2 — CID 122364102

IUPAC(2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]-2-naphthalen-2-ylbutanenitrile
SMILESCC[C@@](C#N)(N[C@H]1COC(C)(C)O[C@H]1c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C26H28N2O2/c1-4-26(18-27,22-15-14-19-10-8-9-13-21(19)16-22)28-23-17-29-25(2,3)30-24(23)20-11-6-5-7-12-20/h5-16,23-24,28H,4,17H2,1-3H3/t23-,24-,26-/m0/s1
InChIKeyCVIKQDLIMGJCSD-GNKBHMEESA-N
MW400.52 g/mol
LogP5.45
Rot. Bonds5

About (2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]-2-naphthalen-2-ylbutanenitrile

(2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]-2-naphthalen-2-ylbutanenitrile (PubChem CID 122364102) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is (2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]-2-naphthalen-2-ylbutanenitrile.

Molecular Properties

Compound Name(2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]-2-naphthalen-2-ylbutanenitrile
PubChem CID122364102
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name(2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]-2-naphthalen-2-ylbutanenitrile
SMILESCC[C@@](C#N)(N[C@H]1COC(C)(C)O[C@H]1c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C26H28N2O2/c1-4-26(18-27,22-15-14-19-10-8-9-13-21(19)16-22)28-23-17-29-25(2,3)30-24(23)20-11-6-5-7-12-20/h5-16,23-24,28H,4,17H2,1-3H3/t23-,24-,26-/m0/s1
InChIKeyCVIKQDLIMGJCSD-GNKBHMEESA-N
XLogP5.45
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]-2-naphthalen-2-ylbutanenitrile?
The IUPAC name of (2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]-2-naphthalen-2-ylbutanenitrile (CID 122364102) is (2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]-2-naphthalen-2-ylbutanenitrile.
What is the SMILES notation for (2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]-2-naphthalen-2-ylbutanenitrile?
The canonical SMILES for (2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]-2-naphthalen-2-ylbutanenitrile is CC[C@@](C#N)(N[C@H]1COC(C)(C)O[C@H]1c1ccccc1)c1ccc2ccccc2c1.
What is the InChIKey of (2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]-2-naphthalen-2-ylbutanenitrile?
The InChIKey is CVIKQDLIMGJCSD-GNKBHMEESA-N. The full InChI is InChI=1S/C26H28N2O2/c1-4-26(18-27,22-15-14-19-10-8-9-13-21(19)16-22)28-23-17-29-25(2,3)30-24(23)20-11-6-5-7-12-20/h5-16,23-24,28H,4,17H2,1-3H3/t23-,24-,26-/m0/s1.
What are the key properties of (2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]-2-naphthalen-2-ylbutanenitrile?
(2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]-2-naphthalen-2-ylbutanenitrile has a molecular weight of 400.52 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]-2-naphthalen-2-ylbutanenitrile is sourced from PubChem (CID 122364102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).