(Z,4S,5S)-5-hydroxy-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4,5-diphenylpent-2-enenitrile

C27H28N2O2 — CID 10251124

IUPAC(Z,4S,5S)-5-hydroxy-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4,5-diphenylpent-2-enenitrile
SMILESC[C@@H]([C@H](O)c1ccccc1)N(C)/C(C#N)=C\[C@@H](c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C27H28N2O2/c1-20(26(30)22-14-8-4-9-15-22)29(2)24(19-28)18-25(21-12-6-3-7-13-21)27(31)23-16-10-5-11-17-23/h3-18,20,25-27,30-31H,1-2H3/b24-18-/t20-,25-,26-,27+/m0/s1
InChIKeyFIRHRCXOGCNIFN-OXXNTTPSSA-N
MW412.53 g/mol
LogP4.97
Rot. Bonds8

About (Z,4S,5S)-5-hydroxy-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4,5-diphenylpent-2-enenitrile

(Z,4S,5S)-5-hydroxy-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4,5-diphenylpent-2-enenitrile (PubChem CID 10251124) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is (Z,4S,5S)-5-hydroxy-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4,5-diphenylpent-2-enenitrile.

Molecular Properties

Compound Name(Z,4S,5S)-5-hydroxy-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4,5-diphenylpent-2-enenitrile
PubChem CID10251124
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name(Z,4S,5S)-5-hydroxy-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4,5-diphenylpent-2-enenitrile
SMILESC[C@@H]([C@H](O)c1ccccc1)N(C)/C(C#N)=C\[C@@H](c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C27H28N2O2/c1-20(26(30)22-14-8-4-9-15-22)29(2)24(19-28)18-25(21-12-6-3-7-13-21)27(31)23-16-10-5-11-17-23/h3-18,20,25-27,30-31H,1-2H3/b24-18-/t20-,25-,26-,27+/m0/s1
InChIKeyFIRHRCXOGCNIFN-OXXNTTPSSA-N
XLogP4.97
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z,4S)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenyl-4-phenylsulfanylbut-2-enenitrile
CID 10070418
(1R,2R)-2-[[(Z)-1-hydroxyprop-1-enyl]-methylamino]-1-phenylpropan-1-ol
CID 154709329
N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylprop-2-enamide
CID 11413337
2-(dimethylamino)-4-phenylpent-2-enenitrile
CID 131855342
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzamide;N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzamide
CID 158962259
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpropanamide
CID 11138684
1-(1-hydroxy-1-phenylpropan-2-yl)-1,3-dimethylurea
CID 23264849
2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-2-phenylacetonitrile
CID 10333884
(1S,2R)-2-[diphenylphosphoryl(methyl)amino]-1-phenylpropan-1-ol
CID 124555381
2-amino-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpropanamide
CID 102065194
(1S,2R)-2-(dimethylamino)-1-phenylpropan-1-ol;hydrochloride
CID 3041454
(2R)-2-(dimethylamino)-1-phenylpropan-1-ol;hydrochloride
CID 163285620

Frequently Asked Questions

What is the IUPAC name of (Z,4S,5S)-5-hydroxy-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4,5-diphenylpent-2-enenitrile?
The IUPAC name of (Z,4S,5S)-5-hydroxy-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4,5-diphenylpent-2-enenitrile (CID 10251124) is (Z,4S,5S)-5-hydroxy-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4,5-diphenylpent-2-enenitrile.
What is the SMILES notation for (Z,4S,5S)-5-hydroxy-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4,5-diphenylpent-2-enenitrile?
The canonical SMILES for (Z,4S,5S)-5-hydroxy-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4,5-diphenylpent-2-enenitrile is C[C@@H]([C@H](O)c1ccccc1)N(C)/C(C#N)=C\[C@@H](c1ccccc1)[C@H](O)c1ccccc1.
What is the InChIKey of (Z,4S,5S)-5-hydroxy-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4,5-diphenylpent-2-enenitrile?
The InChIKey is FIRHRCXOGCNIFN-OXXNTTPSSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-20(26(30)22-14-8-4-9-15-22)29(2)24(19-28)18-25(21-12-6-3-7-13-21)27(31)23-16-10-5-11-17-23/h3-18,20,25-27,30-31H,1-2H3/b24-18-/t20-,25-,26-,27+/m0/s1.
What are the key properties of (Z,4S,5S)-5-hydroxy-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4,5-diphenylpent-2-enenitrile?
(Z,4S,5S)-5-hydroxy-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4,5-diphenylpent-2-enenitrile has a molecular weight of 412.53 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4S,5S)-5-hydroxy-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4,5-diphenylpent-2-enenitrile is sourced from PubChem (CID 10251124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).