[(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate

C29H36N8O6 — CID 167266812

IUPAC[(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate
SMILESCC(=O)O[C@H]1C(N=[N+]=[N-])CC(N=[N+]=[N-])C(C2O[C@H](CN(Cc3ccccc3)C(=O)OCc3ccccc3)CC[C@H]2N)[C@@H]1O
InChIInChI=1S/C29H36N8O6/c1-18(38)42-28-24(34-36-32)14-23(33-35-31)25(26(28)39)27-22(30)13-12-21(43-27)16-37(15-19-8-4-2-5-9-19)29(40)41-17-20-10-6-3-7-11-20/h2-11,21-28,39H,12-17,30H2,1H3/t21-,22+,23?,24?,25?,26-,27?,28-/m0/s1
InChIKeyHCLBLOFGGZDUAN-HVMMAUOXSA-N
MW592.66 g/mol
LogP4.37
Rot. Bonds10

About [(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate

[(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate (PubChem CID 167266812) has the molecular formula C29H36N8O6 and a molecular weight of 592.66 g/mol. Its IUPAC name is [(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate
PubChem CID167266812
Molecular FormulaC29H36N8O6
Molecular Weight592.66 g/mol
Exact Mass592.28
IUPAC Name[(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate
SMILESCC(=O)O[C@H]1C(N=[N+]=[N-])CC(N=[N+]=[N-])C(C2O[C@H](CN(Cc3ccccc3)C(=O)OCc3ccccc3)CC[C@H]2N)[C@@H]1O
InChIInChI=1S/C29H36N8O6/c1-18(38)42-28-24(34-36-32)14-23(33-35-31)25(26(28)39)27-22(30)13-12-21(43-27)16-37(15-19-8-4-2-5-9-19)29(40)41-17-20-10-6-3-7-11-20/h2-11,21-28,39H,12-17,30H2,1H3/t21-,22+,23?,24?,25?,26-,27?,28-/m0/s1
InChIKeyHCLBLOFGGZDUAN-HVMMAUOXSA-N
XLogP4.37
TPSA208.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.66
LogP ≤ 54.37
H-Bond Donors ≤ 52
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)-3-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate with MolForge

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Related Compounds

[(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
[2-(3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl)oxy-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-3-yl] acetate
CID 166506872
[(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-[[(2S,5S,6S)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate
CID 164844023
benzyl N-[[5-azido-6-(4,6-diazido-2,3-dihydroxycyclohexyl)oxyoxan-2-yl]methyl]-N-benzylcarbamate
CID 168793344
benzyl N-[[(2S)-5-azido-6-[(1R,2S,3S,5S,6R)-4-azido-2,3,5-trihydroxy-6-methylcyclohexyl]oxan-2-yl]methyl]-N-benzylcarbamate
CID 139575414
2-[(1S,2R,3S,4S,5R,6S)-3-acetyloxy-2,6-diazido-5-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-4-hydroxycyclohexyl]acetic acid
CID 175781432
benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2S,3R,4R,5S,6R)-2,4-diazido-3,5,6-trihydroxycyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;benzyl N-[[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]methyl]-N-benzylcarbamate;[(1S,2R,3S,4S,5R,6R)-3,4-diacetyloxy-2,6-diazido-5-hydroxycyclohexyl] acetate
CID 167657077
[(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
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
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-[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate?
The IUPAC name of [(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate (CID 167266812) is [(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate.
What is the SMILES notation for [(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate?
The canonical SMILES for [(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate is CC(=O)O[C@H]1C(N=[N+]=[N-])CC(N=[N+]=[N-])C(C2O[C@H](CN(Cc3ccccc3)C(=O)OCc3ccccc3)CC[C@H]2N)[C@@H]1O.
What is the InChIKey of [(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate?
The InChIKey is HCLBLOFGGZDUAN-HVMMAUOXSA-N. The full InChI is InChI=1S/C29H36N8O6/c1-18(38)42-28-24(34-36-32)14-23(33-35-31)25(26(28)39)27-22(30)13-12-21(43-27)16-37(15-19-8-4-2-5-9-19)29(40)41-17-20-10-6-3-7-11-20/h2-11,21-28,39H,12-17,30H2,1H3/t21-,22+,23?,24?,25?,26-,27?,28-/m0/s1.
What are the key properties of [(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate?
[(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate has a molecular weight of 592.66 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate is sourced from PubChem (CID 167266812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).