(2S,3S,4S,5S)-2-(benzylamino)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanenitrile

C34H36N2O4 — CID 102281967

IUPAC(2S,3S,4S,5S)-2-(benzylamino)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanenitrile
SMILESN#C[C@H](NCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](O)COCc1ccccc1
InChIInChI=1S/C34H36N2O4/c35-21-31(36-22-27-13-5-1-6-14-27)33(39-24-29-17-9-3-10-18-29)34(40-25-30-19-11-4-12-20-30)32(37)26-38-23-28-15-7-2-8-16-28/h1-20,31-34,36-37H,22-26H2/t31-,32-,33-,34-/m0/s1
InChIKeyVJXPNIOTYRPQLH-CUPIEXAXSA-N
MW536.67 g/mol
LogP5.42
Rot. Bonds16

About (2S,3S,4S,5S)-2-(benzylamino)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanenitrile

(2S,3S,4S,5S)-2-(benzylamino)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanenitrile (PubChem CID 102281967) has the molecular formula C34H36N2O4 and a molecular weight of 536.67 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-(benzylamino)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanenitrile.

Molecular Properties

Compound Name(2S,3S,4S,5S)-2-(benzylamino)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanenitrile
PubChem CID102281967
Molecular FormulaC34H36N2O4
Molecular Weight536.67 g/mol
Exact Mass536.27
IUPAC Name(2S,3S,4S,5S)-2-(benzylamino)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanenitrile
SMILESN#C[C@H](NCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](O)COCc1ccccc1
InChIInChI=1S/C34H36N2O4/c35-21-31(36-22-27-13-5-1-6-14-27)33(39-24-29-17-9-3-10-18-29)34(40-25-30-19-11-4-12-20-30)32(37)26-38-23-28-15-7-2-8-16-28/h1-20,31-34,36-37H,22-26H2/t31-,32-,33-,34-/m0/s1
InChIKeyVJXPNIOTYRPQLH-CUPIEXAXSA-N
XLogP5.42
TPSA83.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S)-2-(benzylamino)-3,4-bis(phenylmethoxy)butanenitrile
CID 11825219
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
(2S,3S,4R)-3,5-bis(phenylmethoxy)pentane-1,2,4-triol
CID 101350837
(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanal
CID 87261996
(2R,3S,4R)-5,5-bis(benzylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol
CID 10580114
(2R,3S,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-ol
CID 11827633
(2R,3S,4R,5S)-6-amino-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-ol
CID 101237223
(2S,3S,4S,5S)-1-[dimethyl(phenyl)silyl]-3,4,6-tris(phenylmethoxy)hexane-2,5-diol
CID 10984659
(2R,3S,4R,5R)-N-(1,3-dihydroxypropan-2-yl)-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexanamide
CID 25135765
(2R,3S,4S,5R)-5-hydroxy-N-(2-hydroxyethyl)-2,3,4,6-tetrakis(phenylmethoxy)hexanamide
CID 25135652
(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2-(benzylamino)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanenitrile?
The IUPAC name of (2S,3S,4S,5S)-2-(benzylamino)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanenitrile (CID 102281967) is (2S,3S,4S,5S)-2-(benzylamino)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanenitrile.
What is the SMILES notation for (2S,3S,4S,5S)-2-(benzylamino)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanenitrile?
The canonical SMILES for (2S,3S,4S,5S)-2-(benzylamino)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanenitrile is N#C[C@H](NCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](O)COCc1ccccc1.
What is the InChIKey of (2S,3S,4S,5S)-2-(benzylamino)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanenitrile?
The InChIKey is VJXPNIOTYRPQLH-CUPIEXAXSA-N. The full InChI is InChI=1S/C34H36N2O4/c35-21-31(36-22-27-13-5-1-6-14-27)33(39-24-29-17-9-3-10-18-29)34(40-25-30-19-11-4-12-20-30)32(37)26-38-23-28-15-7-2-8-16-28/h1-20,31-34,36-37H,22-26H2/t31-,32-,33-,34-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-2-(benzylamino)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanenitrile?
(2S,3S,4S,5S)-2-(benzylamino)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanenitrile has a molecular weight of 536.67 g/mol, XLogP of 5.42, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-2-(benzylamino)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanenitrile is sourced from PubChem (CID 102281967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).