benzyl 6-[(3R,4R,5R,6R)-3-azido-4-(2-deuterioprop-2-enoxy)-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-2-(benzylamino)hexanoate

C40H46N4O6 — CID 140927638

IUPACbenzyl 6-[(3R,4R,5R,6R)-3-azido-4-(2-deuterioprop-2-enoxy)-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-2-(benzylamino)hexanoate
SMILES[2H]C(=C)CO[C@H]1[C@H](OCc2ccc3ccccc3c2)[C@@H](C)OC(OCCCCC(NCc2ccccc2)C(=O)OCc2ccccc2)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C40H46N4O6/c1-3-23-46-38-36(43-44-41)40(50-29(2)37(38)48-28-32-21-22-33-18-10-11-19-34(33)25-32)47-24-13-12-20-35(42-26-30-14-6-4-7-15-30)39(45)49-27-31-16-8-5-9-17-31/h3-11,14-19,21-22,25,29,35-38,40,42H,1,12-13,20,23-24,26-28H2,2H3/t29-,35?,36-,37-,38-,40?/m1/s1/i3D
InChIKeyJKUJFCZTMUGHNR-XZXYYDCSSA-N
MW679.84 g/mol
LogP7.81
Rot. Bonds19

About benzyl 6-[(3R,4R,5R,6R)-3-azido-4-(2-deuterioprop-2-enoxy)-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-2-(benzylamino)hexanoate

benzyl 6-[(3R,4R,5R,6R)-3-azido-4-(2-deuterioprop-2-enoxy)-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-2-(benzylamino)hexanoate (PubChem CID 140927638) has the molecular formula C40H46N4O6 and a molecular weight of 679.84 g/mol. Its IUPAC name is benzyl 6-[(3R,4R,5R,6R)-3-azido-4-(2-deuterioprop-2-enoxy)-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-2-(benzylamino)hexanoate.

Molecular Properties

Compound Namebenzyl 6-[(3R,4R,5R,6R)-3-azido-4-(2-deuterioprop-2-enoxy)-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-2-(benzylamino)hexanoate
PubChem CID140927638
Molecular FormulaC40H46N4O6
Molecular Weight679.84 g/mol
Exact Mass679.35
IUPAC Namebenzyl 6-[(3R,4R,5R,6R)-3-azido-4-(2-deuterioprop-2-enoxy)-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-2-(benzylamino)hexanoate
SMILES[2H]C(=C)CO[C@H]1[C@H](OCc2ccc3ccccc3c2)[C@@H](C)OC(OCCCCC(NCc2ccccc2)C(=O)OCc2ccccc2)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C40H46N4O6/c1-3-23-46-38-36(43-44-41)40(50-29(2)37(38)48-28-32-21-22-33-18-10-11-19-34(33)25-32)47-24-13-12-20-35(42-26-30-14-6-4-7-15-30)39(45)49-27-31-16-8-5-9-17-31/h3-11,14-19,21-22,25,29,35-38,40,42H,1,12-13,20,23-24,26-28H2,2H3/t29-,35?,36-,37-,38-,40?/m1/s1/i3D
InChIKeyJKUJFCZTMUGHNR-XZXYYDCSSA-N
XLogP7.81
TPSA124.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.84
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl 6-[(3R,4R,5R,6R)-3-azido-4-(2-deuterioprop-2-enoxy)-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-2-(benzylamino)hexanoate with MolForge

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Related Compounds

benzyl N-[[(2S,4R,5R)-3-azido-4-hydroxy-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxymethyl]-N-benzylcarbamate
CID 140927659
benzyl N-[[(2S,4S,5R)-3-azido-5,6-dimethyl-4-prop-2-enoxyoxan-2-yl]oxymethyl]-N-benzylcarbamate;benzyl N-[[(2S,4S,5S)-3-azido-4-hydroxy-5,6-dimethyloxan-2-yl]oxymethyl]-N-benzylcarbamate
CID 157334987
[(4S,5S)-5-azido-6-methanimidoyl-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 146027786
benzyl N-[5-[[(1R,3R,4R,7S,8S)-7-[(2R,3R,4R,5S,6R)-3-azido-5-[[(1R,3R,4R,7S,8S)-7-[(2R,3R,4R,5S,6R)-3-azido-5-[[(1R,3R,4R,7S,8S)-7-[(2R,3R,4R,5S,6R)-3-azido-5-[[(1R,3R,4R,7S,8S)-7-[(2R,3R,4R,5S,6R)-3-azido-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-6-oxo-8-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-yl]oxy]-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-6-oxo-8-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-yl]oxy]-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-6-oxo-8-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-yl]oxy]-4-[(4-bromophenyl)methoxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxy-6-oxo-8-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-yl]oxy]pentyl]-N-benzylcarbamate
CID 137334125
[(2R,3S,4R,5R)-6-acetyloxy-5-azido-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate
CID 102245198
[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-2-[5-(benzylamino)-6-oxo-6-phenylmethoxyhexoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 131747734
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-5-azido-6-pent-4-enoxy-4-phenylmethoxyoxan-3-yl]oxyoxane-2-carboxylate
CID 11787437
[(2R,3S,4R,5R,6R)-5-azido-6-[[(1S,2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 42613953
(2R,3R,4R,5S,6S)-5-azido-2,3-dimethoxy-6-methyl-4-phenylmethoxyoxane
CID 101086007
N-[5-[(2S,3R,4S,5S,6R)-5-[[(2S,4aR,6R,7R,8R,8aR)-8-[(2S,3S,4S,5S,6S)-3-azido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-(iminoazaniumylideneamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(naphthalen-2-ylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentyl]-N-benzylcarbamate
CID 121396119
[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-acetyloxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 11104112
[(2S,3R,4R,5S)-4-acetyloxy-6-(3-azidopropoxy)-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 101091390

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[(3R,4R,5R,6R)-3-azido-4-(2-deuterioprop-2-enoxy)-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-2-(benzylamino)hexanoate?
The IUPAC name of benzyl 6-[(3R,4R,5R,6R)-3-azido-4-(2-deuterioprop-2-enoxy)-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-2-(benzylamino)hexanoate (CID 140927638) is benzyl 6-[(3R,4R,5R,6R)-3-azido-4-(2-deuterioprop-2-enoxy)-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-2-(benzylamino)hexanoate.
What is the SMILES notation for benzyl 6-[(3R,4R,5R,6R)-3-azido-4-(2-deuterioprop-2-enoxy)-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-2-(benzylamino)hexanoate?
The canonical SMILES for benzyl 6-[(3R,4R,5R,6R)-3-azido-4-(2-deuterioprop-2-enoxy)-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-2-(benzylamino)hexanoate is [2H]C(=C)CO[C@H]1[C@H](OCc2ccc3ccccc3c2)[C@@H](C)OC(OCCCCC(NCc2ccccc2)C(=O)OCc2ccccc2)[C@@H]1N=[N+]=[N-].
What is the InChIKey of benzyl 6-[(3R,4R,5R,6R)-3-azido-4-(2-deuterioprop-2-enoxy)-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-2-(benzylamino)hexanoate?
The InChIKey is JKUJFCZTMUGHNR-XZXYYDCSSA-N. The full InChI is InChI=1S/C40H46N4O6/c1-3-23-46-38-36(43-44-41)40(50-29(2)37(38)48-28-32-21-22-33-18-10-11-19-34(33)25-32)47-24-13-12-20-35(42-26-30-14-6-4-7-15-30)39(45)49-27-31-16-8-5-9-17-31/h3-11,14-19,21-22,25,29,35-38,40,42H,1,12-13,20,23-24,26-28H2,2H3/t29-,35?,36-,37-,38-,40?/m1/s1/i3D.
What are the key properties of benzyl 6-[(3R,4R,5R,6R)-3-azido-4-(2-deuterioprop-2-enoxy)-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-2-(benzylamino)hexanoate?
benzyl 6-[(3R,4R,5R,6R)-3-azido-4-(2-deuterioprop-2-enoxy)-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-2-(benzylamino)hexanoate has a molecular weight of 679.84 g/mol, XLogP of 7.81, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[(3R,4R,5R,6R)-3-azido-4-(2-deuterioprop-2-enoxy)-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-2-(benzylamino)hexanoate is sourced from PubChem (CID 140927638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).