[(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

C30H35FN10O7 — CID 164843918

IUPAC[(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
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](CF)N(Cc3ccccc3)C(=O)OCc3ccccc3)CC[C@H]2N=[N+]=[N-])[C@@H](N=[N+]=[N-])C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C30H35FN10O7/c1-18(42)46-27-22(36-39-33)14-23(37-40-34)28(26(27)43)48-29-21(35-38-32)12-13-25(47-29)24(15-31)41(16-19-8-4-2-5-9-19)30(44)45-17-20-10-6-3-7-11-20/h2-11,21-29,43H,12-17H2,1H3/t21-,22-,23+,24-,25+,26-,27+,28-,29-/m1/s1
InChIKeyNBQCAFSOQLGBNJ-CYGWOAEFSA-N
MW666.67 g/mol
LogP5.79
Rot. Bonds13

About [(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

[(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 (PubChem CID 164843918) has the molecular formula C30H35FN10O7 and a molecular weight of 666.67 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID164843918
Molecular FormulaC30H35FN10O7
Molecular Weight666.67 g/mol
Exact Mass666.27
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](CF)N(Cc3ccccc3)C(=O)OCc3ccccc3)CC[C@H]2N=[N+]=[N-])[C@@H](N=[N+]=[N-])C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C30H35FN10O7/c1-18(42)46-27-22(36-39-33)14-23(37-40-34)28(26(27)43)48-29-21(35-38-32)12-13-25(47-29)24(15-31)41(16-19-8-4-2-5-9-19)30(44)45-17-20-10-6-3-7-11-20/h2-11,21-29,43H,12-17H2,1H3/t21-,22-,23+,24-,25+,26-,27+,28-,29-/m1/s1
InChIKeyNBQCAFSOQLGBNJ-CYGWOAEFSA-N
XLogP5.79
TPSA240.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.67
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[(2R,3R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](CF)N(Cc3ccccc3)C(=O)OCc3ccccc3)CC[C@H]2N=[N+]=[N-])[C@@H](N=[N+]=[N-])C[C@H]1N=[N+]=[N-].
What is the InChIKey of [(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?
The InChIKey is NBQCAFSOQLGBNJ-CYGWOAEFSA-N. The full InChI is InChI=1S/C30H35FN10O7/c1-18(42)46-27-22(36-39-33)14-23(37-40-34)28(26(27)43)48-29-21(35-38-32)12-13-25(47-29)24(15-31)41(16-19-8-4-2-5-9-19)30(44)45-17-20-10-6-3-7-11-20/h2-11,21-29,43H,12-17H2,1H3/t21-,22-,23+,24-,25+,26-,27+,28-,29-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 666.67 g/mol, XLogP of 5.79, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 164843918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).