(E,2S,5S)-1,6-bis(phenylmethoxy)-2-N,5-N-ditritylhex-3-ene-2,5-diamine

C58H54N2O2 — CID 71714200

IUPAC(E,2S,5S)-1,6-bis(phenylmethoxy)-2-N,5-N-ditritylhex-3-ene-2,5-diamine
SMILESC(=C/[C@@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)\[C@@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C58H54N2O2/c1-9-25-47(26-10-1)43-61-45-55(59-57(49-29-13-3-14-30-49,50-31-15-4-16-32-50)51-33-17-5-18-34-51)41-42-56(46-62-44-48-27-11-2-12-28-48)60-58(52-35-19-6-20-36-52,53-37-21-7-22-38-53)54-39-23-8-24-40-54/h1-42,55-56,59-60H,43-46H2/b42-41+/t55-,56-/m0/s1
InChIKeyGXMOLDGKSIYCBH-CHJZFIFZSA-N
MW811.08 g/mol
LogP11.88
Rot. Bonds20

About (E,2S,5S)-1,6-bis(phenylmethoxy)-2-N,5-N-ditritylhex-3-ene-2,5-diamine

(E,2S,5S)-1,6-bis(phenylmethoxy)-2-N,5-N-ditritylhex-3-ene-2,5-diamine (PubChem CID 71714200) has the molecular formula C58H54N2O2 and a molecular weight of 811.08 g/mol. Its IUPAC name is (E,2S,5S)-1,6-bis(phenylmethoxy)-2-N,5-N-ditritylhex-3-ene-2,5-diamine.

Molecular Properties

Compound Name(E,2S,5S)-1,6-bis(phenylmethoxy)-2-N,5-N-ditritylhex-3-ene-2,5-diamine
PubChem CID71714200
Molecular FormulaC58H54N2O2
Molecular Weight811.08 g/mol
Exact Mass810.42
IUPAC Name(E,2S,5S)-1,6-bis(phenylmethoxy)-2-N,5-N-ditritylhex-3-ene-2,5-diamine
SMILESC(=C/[C@@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)\[C@@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C58H54N2O2/c1-9-25-47(26-10-1)43-61-45-55(59-57(49-29-13-3-14-30-49,50-31-15-4-16-32-50)51-33-17-5-18-34-51)41-42-56(46-62-44-48-27-11-2-12-28-48)60-58(52-35-19-6-20-36-52,53-37-21-7-22-38-53)54-39-23-8-24-40-54/h1-42,55-56,59-60H,43-46H2/b42-41+/t55-,56-/m0/s1
InChIKeyGXMOLDGKSIYCBH-CHJZFIFZSA-N
XLogP11.88
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.08
LogP ≤ 511.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (E,2S,5S)-1,6-bis(phenylmethoxy)-2-N,5-N-ditritylhex-3-ene-2,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenylmethoxybut-3-en-2-ylhydrazine
CID 131115304
(E,2S,3S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-ol
CID 10556061
(2S)-N-benzyl-1-phenylmethoxybut-3-en-2-amine
CID 23583582
2-phenylmethoxyethane-1,1-diol
CID 59866645
2,2-dibromoethoxymethylbenzene
CID 14668834
N-methyl-1,3-bis(phenylmethoxy)propan-2-amine
CID 20583824
(2S)-1-phenylmethoxy-3-trityloxypropan-2-ol
CID 11582634
methyl (Z,2S,5S)-2-(2-methylpropyl)-6-phenylmethoxy-4-trimethylsilyloxy-5-(tritylamino)hex-3-enoate
CID 10817856
benzyl (2R)-3-iodo-2-(tritylamino)propanoate
CID 10530642
(2-benzyl-3-phenylmethoxypropoxy)methylbenzene
CID 139384668
(E,2S)-8-(4-methoxyphenyl)-1-phenylmethoxy-2-(tritylamino)oct-4-en-3-one
CID 10841223
[1-[2,3-bis(phenylmethoxy)propoxymethoxy]-3-phenylmethoxypropan-2-yl]oxymethylbenzene
CID 57272060

Frequently Asked Questions

What is the IUPAC name of (E,2S,5S)-1,6-bis(phenylmethoxy)-2-N,5-N-ditritylhex-3-ene-2,5-diamine?
The IUPAC name of (E,2S,5S)-1,6-bis(phenylmethoxy)-2-N,5-N-ditritylhex-3-ene-2,5-diamine (CID 71714200) is (E,2S,5S)-1,6-bis(phenylmethoxy)-2-N,5-N-ditritylhex-3-ene-2,5-diamine.
What is the SMILES notation for (E,2S,5S)-1,6-bis(phenylmethoxy)-2-N,5-N-ditritylhex-3-ene-2,5-diamine?
The canonical SMILES for (E,2S,5S)-1,6-bis(phenylmethoxy)-2-N,5-N-ditritylhex-3-ene-2,5-diamine is C(=C/[C@@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)\[C@@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (E,2S,5S)-1,6-bis(phenylmethoxy)-2-N,5-N-ditritylhex-3-ene-2,5-diamine?
The InChIKey is GXMOLDGKSIYCBH-CHJZFIFZSA-N. The full InChI is InChI=1S/C58H54N2O2/c1-9-25-47(26-10-1)43-61-45-55(59-57(49-29-13-3-14-30-49,50-31-15-4-16-32-50)51-33-17-5-18-34-51)41-42-56(46-62-44-48-27-11-2-12-28-48)60-58(52-35-19-6-20-36-52,53-37-21-7-22-38-53)54-39-23-8-24-40-54/h1-42,55-56,59-60H,43-46H2/b42-41+/t55-,56-/m0/s1.
What are the key properties of (E,2S,5S)-1,6-bis(phenylmethoxy)-2-N,5-N-ditritylhex-3-ene-2,5-diamine?
(E,2S,5S)-1,6-bis(phenylmethoxy)-2-N,5-N-ditritylhex-3-ene-2,5-diamine has a molecular weight of 811.08 g/mol, XLogP of 11.88, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,5S)-1,6-bis(phenylmethoxy)-2-N,5-N-ditritylhex-3-ene-2,5-diamine is sourced from PubChem (CID 71714200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).