[5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl 3-acetyloxypropanoate

C38H46N4O10 — CID 135078300

IUPAC[5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl 3-acetyloxypropanoate
SMILESCC(=O)OCCC(=O)OCC1OC(OCCCCCN(Cc2ccccc2)C(=O)OCc2ccccc2)C(N=[N+]=[N-])C(OCc2ccccc2)C1O
InChIInChI=1S/C38H46N4O10/c1-28(43)47-23-20-33(44)49-27-32-35(45)36(50-25-30-16-8-3-9-17-30)34(40-41-39)37(52-32)48-22-13-5-12-21-42(24-29-14-6-2-7-15-29)38(46)51-26-31-18-10-4-11-19-31/h2-4,6-11,14-19,32,34-37,45H,5,12-13,20-27H2,1H3
InChIKeyWPIQRXONOWINJZ-UHFFFAOYSA-N
MW718.80 g/mol
LogP5.86
Rot. Bonds20

About [5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl 3-acetyloxypropanoate

[5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl 3-acetyloxypropanoate (PubChem CID 135078300) has the molecular formula C38H46N4O10 and a molecular weight of 718.80 g/mol. Its IUPAC name is [5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl 3-acetyloxypropanoate.

Molecular Properties

Compound Name[5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl 3-acetyloxypropanoate
PubChem CID135078300
Molecular FormulaC38H46N4O10
Molecular Weight718.80 g/mol
Exact Mass718.32
IUPAC Name[5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl 3-acetyloxypropanoate
SMILESCC(=O)OCCC(=O)OCC1OC(OCCCCCN(Cc2ccccc2)C(=O)OCc2ccccc2)C(N=[N+]=[N-])C(OCc2ccccc2)C1O
InChIInChI=1S/C38H46N4O10/c1-28(43)47-23-20-33(44)49-27-32-35(45)36(50-25-30-16-8-3-9-17-30)34(40-41-39)37(52-32)48-22-13-5-12-21-42(24-29-14-6-2-7-15-29)38(46)51-26-31-18-10-4-11-19-31/h2-4,6-11,14-19,32,34-37,45H,5,12-13,20-27H2,1H3
InChIKeyWPIQRXONOWINJZ-UHFFFAOYSA-N
XLogP5.86
TPSA178.82 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.80
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

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Related Compounds

methyl 2-N,N-dibenzylamino-4,6-O-benzylidene-2-deoxy-alpha-D-glucopyranoside
CID 11202043
benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate
CID 151636596
[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl] acetate
CID 164843918
benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate
CID 164843963
benzyl N-[(1S)-1-[(2S,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate
CID 164843966
benzyl N-[1-[5-azido-6-[4,6-diazido-2-[4-[3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate
CID 166506760
benzyl N-[1-[5-azido-6-(4,6-diazido-2,3-dihydroxycyclohexyl)oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate
CID 166506821
[4,6-Diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl] acetate
CID 166506850
benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(3R,4R,5S,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate
CID 168793355
benzyl N-[1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate
CID 169715463
[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3R,6S)-3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl] acetate
CID 169724634
(2R,4aR,6R,7R,8R,8aS)-7-(dibenzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 21576352

Frequently Asked Questions

What is the IUPAC name of [5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl 3-acetyloxypropanoate?
The IUPAC name of [5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl 3-acetyloxypropanoate (CID 135078300) is [5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl 3-acetyloxypropanoate.
What is the SMILES notation for [5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl 3-acetyloxypropanoate?
The canonical SMILES for [5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl 3-acetyloxypropanoate is CC(=O)OCCC(=O)OCC1OC(OCCCCCN(Cc2ccccc2)C(=O)OCc2ccccc2)C(N=[N+]=[N-])C(OCc2ccccc2)C1O.
What is the InChIKey of [5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl 3-acetyloxypropanoate?
The InChIKey is WPIQRXONOWINJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4O10/c1-28(43)47-23-20-33(44)49-27-32-35(45)36(50-25-30-16-8-3-9-17-30)34(40-41-39)37(52-32)48-22-13-5-12-21-42(24-29-14-6-2-7-15-29)38(46)51-26-31-18-10-4-11-19-31/h2-4,6-11,14-19,32,34-37,45H,5,12-13,20-27H2,1H3.
What are the key properties of [5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl 3-acetyloxypropanoate?
[5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl 3-acetyloxypropanoate has a molecular weight of 718.80 g/mol, XLogP of 5.86, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl 3-acetyloxypropanoate is sourced from PubChem (CID 135078300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).