(Z,4S)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenyl-4-phenylsulfanylbut-2-enenitrile

C26H26N2OS — CID 10070418

IUPAC(Z,4S)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenyl-4-phenylsulfanylbut-2-enenitrile
SMILESC[C@@H]([C@H](O)c1ccccc1)N(C)/C(C#N)=C\[C@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C26H26N2OS/c1-20(26(29)22-14-8-4-9-15-22)28(2)23(19-27)18-25(21-12-6-3-7-13-21)30-24-16-10-5-11-17-24/h3-18,20,25-26,29H,1-2H3/b23-18-/t20-,25-,26-/m0/s1
InChIKeyNZLQLVNNXBHWQZ-RPJJFJNCSA-N
MW414.57 g/mol
LogP5.98
Rot. Bonds8

About (Z,4S)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenyl-4-phenylsulfanylbut-2-enenitrile

(Z,4S)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenyl-4-phenylsulfanylbut-2-enenitrile (PubChem CID 10070418) has the molecular formula C26H26N2OS and a molecular weight of 414.57 g/mol. Its IUPAC name is (Z,4S)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenyl-4-phenylsulfanylbut-2-enenitrile.

Molecular Properties

Compound Name(Z,4S)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenyl-4-phenylsulfanylbut-2-enenitrile
PubChem CID10070418
Molecular FormulaC26H26N2OS
Molecular Weight414.57 g/mol
Exact Mass414.18
IUPAC Name(Z,4S)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenyl-4-phenylsulfanylbut-2-enenitrile
SMILESC[C@@H]([C@H](O)c1ccccc1)N(C)/C(C#N)=C\[C@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C26H26N2OS/c1-20(26(29)22-14-8-4-9-15-22)28(2)23(19-27)18-25(21-12-6-3-7-13-21)30-24-16-10-5-11-17-24/h3-18,20,25-26,29H,1-2H3/b23-18-/t20-,25-,26-/m0/s1
InChIKeyNZLQLVNNXBHWQZ-RPJJFJNCSA-N
XLogP5.98
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,4S)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenyl-4-phenylsulfanylbut-2-enenitrile?
The IUPAC name of (Z,4S)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenyl-4-phenylsulfanylbut-2-enenitrile (CID 10070418) is (Z,4S)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenyl-4-phenylsulfanylbut-2-enenitrile.
What is the SMILES notation for (Z,4S)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenyl-4-phenylsulfanylbut-2-enenitrile?
The canonical SMILES for (Z,4S)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenyl-4-phenylsulfanylbut-2-enenitrile is C[C@@H]([C@H](O)c1ccccc1)N(C)/C(C#N)=C\[C@H](Sc1ccccc1)c1ccccc1.
What is the InChIKey of (Z,4S)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenyl-4-phenylsulfanylbut-2-enenitrile?
The InChIKey is NZLQLVNNXBHWQZ-RPJJFJNCSA-N. The full InChI is InChI=1S/C26H26N2OS/c1-20(26(29)22-14-8-4-9-15-22)28(2)23(19-27)18-25(21-12-6-3-7-13-21)30-24-16-10-5-11-17-24/h3-18,20,25-26,29H,1-2H3/b23-18-/t20-,25-,26-/m0/s1.
What are the key properties of (Z,4S)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenyl-4-phenylsulfanylbut-2-enenitrile?
(Z,4S)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenyl-4-phenylsulfanylbut-2-enenitrile has a molecular weight of 414.57 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4S)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenyl-4-phenylsulfanylbut-2-enenitrile is sourced from PubChem (CID 10070418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).