benzyl N-[[(2S,4R,5R)-3-azido-4-hydroxy-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxymethyl]-N-benzylcarbamate

C33H34N4O6 — CID 140927659

IUPACbenzyl N-[[(2S,4R,5R)-3-azido-4-hydroxy-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxymethyl]-N-benzylcarbamate
SMILESCC1O[C@@H](OCN(Cc2ccccc2)C(=O)OCc2ccccc2)C(N=[N+]=[N-])[C@@H](O)[C@H]1OCc1ccc2ccccc2c1
InChIInChI=1S/C33H34N4O6/c1-23-31(40-21-26-16-17-27-14-8-9-15-28(27)18-26)30(38)29(35-36-34)32(43-23)42-22-37(19-24-10-4-2-5-11-24)33(39)41-20-25-12-6-3-7-13-25/h2-18,23,29-32,38H,19-22H2,1H3/t23?,29?,30-,31+,32-/m1/s1
InChIKeyNXUBUIDDNBXQMR-ZUHQJXKMSA-N
MW582.66 g/mol
LogP6.32
Rot. Bonds11

About benzyl N-[[(2S,4R,5R)-3-azido-4-hydroxy-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxymethyl]-N-benzylcarbamate

benzyl N-[[(2S,4R,5R)-3-azido-4-hydroxy-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxymethyl]-N-benzylcarbamate (PubChem CID 140927659) has the molecular formula C33H34N4O6 and a molecular weight of 582.66 g/mol. Its IUPAC name is benzyl N-[[(2S,4R,5R)-3-azido-4-hydroxy-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxymethyl]-N-benzylcarbamate.

Molecular Properties

Compound Namebenzyl N-[[(2S,4R,5R)-3-azido-4-hydroxy-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxymethyl]-N-benzylcarbamate
PubChem CID140927659
Molecular FormulaC33H34N4O6
Molecular Weight582.66 g/mol
Exact Mass582.25
IUPAC Namebenzyl N-[[(2S,4R,5R)-3-azido-4-hydroxy-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxymethyl]-N-benzylcarbamate
SMILESCC1O[C@@H](OCN(Cc2ccccc2)C(=O)OCc2ccccc2)C(N=[N+]=[N-])[C@@H](O)[C@H]1OCc1ccc2ccccc2c1
InChIInChI=1S/C33H34N4O6/c1-23-31(40-21-26-16-17-27-14-8-9-15-28(27)18-26)30(38)29(35-36-34)32(43-23)42-22-37(19-24-10-4-2-5-11-24)33(39)41-20-25-12-6-3-7-13-25/h2-18,23,29-32,38H,19-22H2,1H3/t23?,29?,30-,31+,32-/m1/s1
InChIKeyNXUBUIDDNBXQMR-ZUHQJXKMSA-N
XLogP6.32
TPSA126.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.66
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(2S,4R,5R)-3-azido-4-hydroxy-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxymethyl]-N-benzylcarbamate?
The IUPAC name of benzyl N-[[(2S,4R,5R)-3-azido-4-hydroxy-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxymethyl]-N-benzylcarbamate (CID 140927659) is benzyl N-[[(2S,4R,5R)-3-azido-4-hydroxy-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxymethyl]-N-benzylcarbamate.
What is the SMILES notation for benzyl N-[[(2S,4R,5R)-3-azido-4-hydroxy-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxymethyl]-N-benzylcarbamate?
The canonical SMILES for benzyl N-[[(2S,4R,5R)-3-azido-4-hydroxy-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxymethyl]-N-benzylcarbamate is CC1O[C@@H](OCN(Cc2ccccc2)C(=O)OCc2ccccc2)C(N=[N+]=[N-])[C@@H](O)[C@H]1OCc1ccc2ccccc2c1.
What is the InChIKey of benzyl N-[[(2S,4R,5R)-3-azido-4-hydroxy-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxymethyl]-N-benzylcarbamate?
The InChIKey is NXUBUIDDNBXQMR-ZUHQJXKMSA-N. The full InChI is InChI=1S/C33H34N4O6/c1-23-31(40-21-26-16-17-27-14-8-9-15-28(27)18-26)30(38)29(35-36-34)32(43-23)42-22-37(19-24-10-4-2-5-11-24)33(39)41-20-25-12-6-3-7-13-25/h2-18,23,29-32,38H,19-22H2,1H3/t23?,29?,30-,31+,32-/m1/s1.
What are the key properties of benzyl N-[[(2S,4R,5R)-3-azido-4-hydroxy-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxymethyl]-N-benzylcarbamate?
benzyl N-[[(2S,4R,5R)-3-azido-4-hydroxy-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxymethyl]-N-benzylcarbamate has a molecular weight of 582.66 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(2S,4R,5R)-3-azido-4-hydroxy-6-methyl-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxymethyl]-N-benzylcarbamate is sourced from PubChem (CID 140927659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).