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

C30H35FN10O6 — CID 167266437

IUPAC[(1S,2S,3R)-4,6-diazido-3-[(6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]-2-hydroxycyclohexyl] acetate
SMILESCC(=O)O[C@H]1C(N=[N+]=[N-])CC(N=[N+]=[N-])[C@@H](C2O[C@H]([C@@H](CF)N(Cc3ccccc3)C(=O)OCc3ccccc3)CCC2N=[N+]=[N-])[C@@H]1O
InChIInChI=1S/C30H35FN10O6/c1-18(42)46-29-23(37-40-34)14-22(36-39-33)26(27(29)43)28-21(35-38-32)12-13-25(47-28)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
InChIKeyPKGMSXIGNZMMCQ-PHUXFSBASA-N
MW650.67 g/mol
LogP6.06
Rot. Bonds12

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

[(1S,2S,3R)-4,6-diazido-3-[(6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]-2-hydroxycyclohexyl] acetate (PubChem CID 167266437) has the molecular formula C30H35FN10O6 and a molecular weight of 650.67 g/mol. Its IUPAC name is [(1S,2S,3R)-4,6-diazido-3-[(6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]-2-hydroxycyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2S,3R)-4,6-diazido-3-[(6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]-2-hydroxycyclohexyl] acetate
PubChem CID167266437
Molecular FormulaC30H35FN10O6
Molecular Weight650.67 g/mol
Exact Mass650.27
IUPAC Name[(1S,2S,3R)-4,6-diazido-3-[(6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]-2-hydroxycyclohexyl] acetate
SMILESCC(=O)O[C@H]1C(N=[N+]=[N-])CC(N=[N+]=[N-])[C@@H](C2O[C@H]([C@@H](CF)N(Cc3ccccc3)C(=O)OCc3ccccc3)CCC2N=[N+]=[N-])[C@@H]1O
InChIInChI=1S/C30H35FN10O6/c1-18(42)46-29-23(37-40-34)14-22(36-39-33)26(27(29)43)28-21(35-38-32)12-13-25(47-28)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
InChIKeyPKGMSXIGNZMMCQ-PHUXFSBASA-N
XLogP6.06
TPSA231.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.67
LogP ≤ 56.06
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)-4,6-diazido-3-[(6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]-2-hydroxycyclohexyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R)-4,6-diazido-3-[(6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]-2-hydroxycyclohexyl] acetate?
The IUPAC name of [(1S,2S,3R)-4,6-diazido-3-[(6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]-2-hydroxycyclohexyl] acetate (CID 167266437) is [(1S,2S,3R)-4,6-diazido-3-[(6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]-2-hydroxycyclohexyl] acetate.
What is the SMILES notation for [(1S,2S,3R)-4,6-diazido-3-[(6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]-2-hydroxycyclohexyl] acetate?
The canonical SMILES for [(1S,2S,3R)-4,6-diazido-3-[(6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]-2-hydroxycyclohexyl] acetate is CC(=O)O[C@H]1C(N=[N+]=[N-])CC(N=[N+]=[N-])[C@@H](C2O[C@H]([C@@H](CF)N(Cc3ccccc3)C(=O)OCc3ccccc3)CCC2N=[N+]=[N-])[C@@H]1O.
What is the InChIKey of [(1S,2S,3R)-4,6-diazido-3-[(6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]-2-hydroxycyclohexyl] acetate?
The InChIKey is PKGMSXIGNZMMCQ-PHUXFSBASA-N. The full InChI is InChI=1S/C30H35FN10O6/c1-18(42)46-29-23(37-40-34)14-22(36-39-33)26(27(29)43)28-21(35-38-32)12-13-25(47-28)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)-4,6-diazido-3-[(6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]-2-hydroxycyclohexyl] acetate?
[(1S,2S,3R)-4,6-diazido-3-[(6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]-2-hydroxycyclohexyl] acetate has a molecular weight of 650.67 g/mol, XLogP of 6.06, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R)-4,6-diazido-3-[(6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]-2-hydroxycyclohexyl] acetate is sourced from PubChem (CID 167266437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).