[(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

C32H40N10O6 — CID 166506753

IUPAC[(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
SMILESCC[C@@H]([C@@H]1CC[C@@H](N=[N+]=[N-])[C@@H](O[C@H]2[C@H](O)[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])C1)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H40N10O6/c1-3-27(42(18-21-10-6-4-7-11-21)32(45)46-19-22-12-8-5-9-13-22)23-14-15-24(36-39-33)28(16-23)48-31-26(38-41-35)17-25(37-40-34)30(29(31)44)47-20(2)43/h4-13,23-31,44H,3,14-19H2,1-2H3/t23-,24-,25-,26+,27+,28+,29-,30+,31-/m1/s1
InChIKeyBXYQJDXLIRJYBD-ORYKIQNYSA-N
MW660.74 g/mol
LogP6.89
Rot. Bonds13

About [(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

[(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 (PubChem CID 166506753) has the molecular formula C32H40N10O6 and a molecular weight of 660.74 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID166506753
Molecular FormulaC32H40N10O6
Molecular Weight660.74 g/mol
Exact Mass660.31
IUPAC Name[(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
SMILESCC[C@@H]([C@@H]1CC[C@@H](N=[N+]=[N-])[C@@H](O[C@H]2[C@H](O)[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])C1)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H40N10O6/c1-3-27(42(18-21-10-6-4-7-11-21)32(45)46-19-22-12-8-5-9-13-22)23-14-15-24(36-39-33)28(16-23)48-31-26(38-41-35)17-25(37-40-34)30(29(31)44)47-20(2)43/h4-13,23-31,44H,3,14-19H2,1-2H3/t23-,24-,25-,26+,27+,28+,29-,30+,31-/m1/s1
InChIKeyBXYQJDXLIRJYBD-ORYKIQNYSA-N
XLogP6.89
TPSA231.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.74
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

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
[2-acetyloxy-4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl] acetate
CID 166506811
[(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate
CID 167267430
benzyl N-[(1R)-1-[(2S)-5-azido-6-[(1R,2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]propyl]-N-benzylcarbamate
CID 167266388
benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]propyl]-N-benzylcarbamate
CID 167266421
[2-(3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl)oxy-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-3-yl] acetate
CID 166506872
[(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
benzyl N-[1-(5-azido-6-methyloxan-2-yl)propyl]-N-benzylcarbamate
CID 167630590
benzyl N-[(1S)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate
CID 167266438
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
[(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
benzyl N-[(1R)-1-[(2S,6R)-5-azido-6-[(2S,3S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxan-2-yl]-2-phenylmethoxyethyl]-N-benzylcarbamate
CID 167266551

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@@H]([C@@H]1CC[C@@H](N=[N+]=[N-])[C@@H](O[C@H]2[C@H](O)[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])C1)N(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of [(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?
The InChIKey is BXYQJDXLIRJYBD-ORYKIQNYSA-N. The full InChI is InChI=1S/C32H40N10O6/c1-3-27(42(18-21-10-6-4-7-11-21)32(45)46-19-22-12-8-5-9-13-22)23-14-15-24(36-39-33)28(16-23)48-31-26(38-41-35)17-25(37-40-34)30(29(31)44)47-20(2)43/h4-13,23-31,44H,3,14-19H2,1-2H3/t23-,24-,25-,26+,27+,28+,29-,30+,31-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 660.74 g/mol, XLogP of 6.89, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 166506753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).