[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(1S,2R,5R)-2-azido-5-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]cyclohexyl]oxy-2-hydroxycyclohexyl] acetate

C31H37FN10O6 — CID 166506895

IUPAC[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(1S,2R,5R)-2-azido-5-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]cyclohexyl]oxy-2-hydroxycyclohexyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2C[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/C31H37FN10O6/c1-19(43)47-29-24(37-40-34)15-25(38-41-35)30(28(29)44)48-27-14-22(12-13-23(27)36-39-33)26(16-32)42(17-20-8-4-2-5-9-20)31(45)46-18-21-10-6-3-7-11-21/h2-11,22-30,44H,12-18H2,1H3/t22-,23-,24-,25+,26-,27+,28-,29+,30-/m1/s1
InChIKeyRSSWAKVYNIKVLT-UDAOTYQTSA-N
MW664.70 g/mol
LogP6.45
Rot. Bonds13

About [(1S,2S,3R,4S,6R)-4,6-diazido-3-[(1S,2R,5R)-2-azido-5-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]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]-2-fluoroethyl]cyclohexyl]oxy-2-hydroxycyclohexyl] acetate (PubChem CID 166506895) has the molecular formula C31H37FN10O6 and a molecular weight of 664.70 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]-2-fluoroethyl]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]-2-fluoroethyl]cyclohexyl]oxy-2-hydroxycyclohexyl] acetate
PubChem CID166506895
Molecular FormulaC31H37FN10O6
Molecular Weight664.70 g/mol
Exact Mass664.29
IUPAC Name[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(1S,2R,5R)-2-azido-5-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]cyclohexyl]oxy-2-hydroxycyclohexyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2C[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/C31H37FN10O6/c1-19(43)47-29-24(37-40-34)15-25(38-41-35)30(28(29)44)48-27-14-22(12-13-23(27)36-39-33)26(16-32)42(17-20-8-4-2-5-9-20)31(45)46-18-21-10-6-3-7-11-21/h2-11,22-30,44H,12-18H2,1H3/t22-,23-,24-,25+,26-,27+,28-,29+,30-/m1/s1
InChIKeyRSSWAKVYNIKVLT-UDAOTYQTSA-N
XLogP6.45
TPSA231.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.70
LogP ≤ 56.45
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]-2-fluoroethyl]cyclohexyl]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-[(1S,2R,5R)-2-azido-5-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]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]-2-fluoroethyl]cyclohexyl]oxy-2-hydroxycyclohexyl] acetate (CID 166506895) is [(1S,2S,3R,4S,6R)-4,6-diazido-3-[(1S,2R,5R)-2-azido-5-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]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]-2-fluoroethyl]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]-2-fluoroethyl]cyclohexyl]oxy-2-hydroxycyclohexyl] acetate is CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2C[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-[(1S,2R,5R)-2-azido-5-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]cyclohexyl]oxy-2-hydroxycyclohexyl] acetate?
The InChIKey is RSSWAKVYNIKVLT-UDAOTYQTSA-N. The full InChI is InChI=1S/C31H37FN10O6/c1-19(43)47-29-24(37-40-34)15-25(38-41-35)30(28(29)44)48-27-14-22(12-13-23(27)36-39-33)26(16-32)42(17-20-8-4-2-5-9-20)31(45)46-18-21-10-6-3-7-11-21/h2-11,22-30,44H,12-18H2,1H3/t22-,23-,24-,25+,26-,27+,28-,29+,30-/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]-2-fluoroethyl]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]-2-fluoroethyl]cyclohexyl]oxy-2-hydroxycyclohexyl] acetate has a molecular weight of 664.70 g/mol, XLogP of 6.45, 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]-2-fluoroethyl]cyclohexyl]oxy-2-hydroxycyclohexyl] acetate is sourced from PubChem (CID 166506895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).