[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl] acetate

C32H38N10O8 — CID 164843841

IUPAC[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]1O[C@H]1O[C@H]([C@H](C)N(Cc2ccccc2)C(=O)OCc2ccccc2)CCC1N=[N+]=[N-]
InChIInChI=1S/C32H38N10O8/c1-19(42(17-22-10-6-4-7-11-22)32(45)46-18-23-12-8-5-9-13-23)27-15-14-24(36-39-33)31(49-27)50-29-26(38-41-35)16-25(37-40-34)28(47-20(2)43)30(29)48-21(3)44/h4-13,19,24-31H,14-18H2,1-3H3/t19-,24?,25+,26-,27-,28-,29+,30+,31+/m0/s1
InChIKeyRJOYIYVEGDTWMP-AQLLVXBHSA-N
MW690.72 g/mol
LogP6.41
Rot. Bonds13

About [(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl] acetate

[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl] acetate (PubChem CID 164843841) has the molecular formula C32H38N10O8 and a molecular weight of 690.72 g/mol. Its IUPAC name is [(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl] acetate
PubChem CID164843841
Molecular FormulaC32H38N10O8
Molecular Weight690.72 g/mol
Exact Mass690.29
IUPAC Name[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]1O[C@H]1O[C@H]([C@H](C)N(Cc2ccccc2)C(=O)OCc2ccccc2)CCC1N=[N+]=[N-]
InChIInChI=1S/C32H38N10O8/c1-19(42(17-22-10-6-4-7-11-22)32(45)46-18-23-12-8-5-9-13-23)27-15-14-24(36-39-33)31(49-27)50-29-26(38-41-35)16-25(37-40-34)28(47-20(2)43)30(29)48-21(3)44/h4-13,19,24-31H,14-18H2,1-3H3/t19-,24?,25+,26-,27-,28-,29+,30+,31+/m0/s1
InChIKeyRJOYIYVEGDTWMP-AQLLVXBHSA-N
XLogP6.41
TPSA246.88 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.72
LogP ≤ 56.41
H-Bond Donors ≤ 50
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': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[2-acetyloxy-4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl] acetate
CID 166506811
benzyl N-[(1R)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate
CID 167546569
[6-[4-acetyloxy-5-[2-acetyloxy-3,5-diazido-6-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)-4-methyloxan-3-yl] acetate
CID 167614723
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;[(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 167542985
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]ethyl]-N-benzylcarbamate
CID 164843890
benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxycyclohexane-1,2-diol
CID 167588805
[(2R,3R,6S)-2-[(1R,2S,3S)-2,3-diacetyloxy-4,6-diazidocyclohexyl]oxy-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate
CID 167266783
[2-(2,3-diacetyloxy-4,6-diazidocyclohexyl)oxy-6-[1-(phenylmethoxycarbonylamino)ethyl]oxan-3-yl] acetate
CID 166506857
[(2R,3R,6S)-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-2-[(1R,2S,3S,4R,6S)-2,3-diacetyloxy-4,6-diazidocyclohexyl]oxyoxan-3-yl] acetate
CID 150310039
[(2R,3R,4R,5S)-4-acetyloxy-3-[(2R,3R,4R,5S,6S)-5-acetyloxy-3-azido-6-(azidomethyl)-4-methyloxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3,5-diazido-6-[(2R,3R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl]oxyoxolan-2-yl]methyl acetate
CID 167542676
[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(1S,2R,5R)-2-azido-5-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]cyclohexyl]oxy-2-hydroxycyclohexyl] acetate
CID 166506753
[(1S,2S,3R,4S)-2-acetyloxy-6-azido-3-[(2R)-3-azido-6-[(R)-(benzylamino)-phenylmethyl]oxan-2-yl]oxy-4-methylcyclohexyl] acetate
CID 139575591

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl] acetate?
The IUPAC name of [(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl] acetate (CID 164843841) is [(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl] acetate.
What is the SMILES notation for [(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl] acetate?
The canonical SMILES for [(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]1O[C@H]1O[C@H]([C@H](C)N(Cc2ccccc2)C(=O)OCc2ccccc2)CCC1N=[N+]=[N-].
What is the InChIKey of [(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl] acetate?
The InChIKey is RJOYIYVEGDTWMP-AQLLVXBHSA-N. The full InChI is InChI=1S/C32H38N10O8/c1-19(42(17-22-10-6-4-7-11-22)32(45)46-18-23-12-8-5-9-13-23)27-15-14-24(36-39-33)31(49-27)50-29-26(38-41-35)16-25(37-40-34)28(47-20(2)43)30(29)48-21(3)44/h4-13,19,24-31H,14-18H2,1-3H3/t19-,24?,25+,26-,27-,28-,29+,30+,31+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl] acetate?
[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl] acetate has a molecular weight of 690.72 g/mol, XLogP of 6.41, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl] acetate is sourced from PubChem (CID 164843841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).