[(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-[(4-bromophenyl)carbamoyl]oxan-4-yl] acetate

C18H19BrN4O8 — CID 11283411

IUPAC[(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-[(4-bromophenyl)carbamoyl]oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](N=[N+]=[N-])O[C@H](C(=O)Nc2ccc(Br)cc2)[C@H]1OC(C)=O
InChIInChI=1S/C18H19BrN4O8/c1-8(24)28-13-14(29-9(2)25)16(30-10(3)26)18(22-23-20)31-15(13)17(27)21-12-6-4-11(19)5-7-12/h4-7,13-16,18H,1-3H3,(H,21,27)/t13-,14-,15-,16+,18-/m0/s1
InChIKeyFQPLGVAYBWZCHH-FDPKGLCPSA-N
MW499.27 g/mol
LogP2.22
Rot. Bonds6

About [(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-[(4-bromophenyl)carbamoyl]oxan-4-yl] acetate

[(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-[(4-bromophenyl)carbamoyl]oxan-4-yl] acetate (PubChem CID 11283411) has the molecular formula C18H19BrN4O8 and a molecular weight of 499.27 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-[(4-bromophenyl)carbamoyl]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-[(4-bromophenyl)carbamoyl]oxan-4-yl] acetate
PubChem CID11283411
Molecular FormulaC18H19BrN4O8
Molecular Weight499.27 g/mol
Exact Mass498.04
IUPAC Name[(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-[(4-bromophenyl)carbamoyl]oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](N=[N+]=[N-])O[C@H](C(=O)Nc2ccc(Br)cc2)[C@H]1OC(C)=O
InChIInChI=1S/C18H19BrN4O8/c1-8(24)28-13-14(29-9(2)25)16(30-10(3)26)18(22-23-20)31-15(13)17(27)21-12-6-4-11(19)5-7-12/h4-7,13-16,18H,1-3H3,(H,21,27)/t13-,14-,15-,16+,18-/m0/s1
InChIKeyFQPLGVAYBWZCHH-FDPKGLCPSA-N
XLogP2.22
TPSA165.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.27
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-[(4-bromophenyl)carbamoyl]oxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-[(4-bromophenyl)carbamoyl]oxan-4-yl] acetate (CID 11283411) is [(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-[(4-bromophenyl)carbamoyl]oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-[(4-bromophenyl)carbamoyl]oxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-[(4-bromophenyl)carbamoyl]oxan-4-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](N=[N+]=[N-])O[C@H](C(=O)Nc2ccc(Br)cc2)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-[(4-bromophenyl)carbamoyl]oxan-4-yl] acetate?
The InChIKey is FQPLGVAYBWZCHH-FDPKGLCPSA-N. The full InChI is InChI=1S/C18H19BrN4O8/c1-8(24)28-13-14(29-9(2)25)16(30-10(3)26)18(22-23-20)31-15(13)17(27)21-12-6-4-11(19)5-7-12/h4-7,13-16,18H,1-3H3,(H,21,27)/t13-,14-,15-,16+,18-/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-[(4-bromophenyl)carbamoyl]oxan-4-yl] acetate?
[(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-[(4-bromophenyl)carbamoyl]oxan-4-yl] acetate has a molecular weight of 499.27 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-azido-6-[(4-bromophenyl)carbamoyl]oxan-4-yl] acetate is sourced from PubChem (CID 11283411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).