methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-[(2,3-difluorophenyl)methoxy]oxane-2-carboxylate

C25H30F2N4O11 — CID 45104004

IUPACmethyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-[(2,3-difluorophenyl)methoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@]1(OCc2cccc(F)c2F)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](CN=[N+]=[N-])OC(C)=O)O1
InChIInChI=1S/C25H30F2N4O11/c1-12(32)30-21-18(39-13(2)33)9-25(24(36)37-5,38-11-16-7-6-8-17(26)20(16)27)42-23(21)22(41-15(4)35)19(10-29-31-28)40-14(3)34/h6-8,18-19,21-23H,9-11H2,1-5H3,(H,30,32)/t18-,19+,21+,22+,23+,25-/m0/s1
InChIKeyNIMOZAYHMVANSC-XHTNTSLWSA-N
MW600.53 g/mol
LogP1.75
Rot. Bonds12

About methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-[(2,3-difluorophenyl)methoxy]oxane-2-carboxylate

methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-[(2,3-difluorophenyl)methoxy]oxane-2-carboxylate (PubChem CID 45104004) has the molecular formula C25H30F2N4O11 and a molecular weight of 600.53 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-[(2,3-difluorophenyl)methoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-[(2,3-difluorophenyl)methoxy]oxane-2-carboxylate
PubChem CID45104004
Molecular FormulaC25H30F2N4O11
Molecular Weight600.53 g/mol
Exact Mass600.19
IUPAC Namemethyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-[(2,3-difluorophenyl)methoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@]1(OCc2cccc(F)c2F)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](CN=[N+]=[N-])OC(C)=O)O1
InChIInChI=1S/C25H30F2N4O11/c1-12(32)30-21-18(39-13(2)33)9-25(24(36)37-5,38-11-16-7-6-8-17(26)20(16)27)42-23(21)22(41-15(4)35)19(10-29-31-28)40-14(3)34/h6-8,18-19,21-23H,9-11H2,1-5H3,(H,30,32)/t18-,19+,21+,22+,23+,25-/m0/s1
InChIKeyNIMOZAYHMVANSC-XHTNTSLWSA-N
XLogP1.75
TPSA201.52 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.53
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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'}

Analyze methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-[(2,3-difluorophenyl)methoxy]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-[(2,3-difluorophenyl)methoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-[(2,3-difluorophenyl)methoxy]oxane-2-carboxylate (CID 45104004) is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-[(2,3-difluorophenyl)methoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-[(2,3-difluorophenyl)methoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-[(2,3-difluorophenyl)methoxy]oxane-2-carboxylate is COC(=O)[C@]1(OCc2cccc(F)c2F)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](CN=[N+]=[N-])OC(C)=O)O1.
What is the InChIKey of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-[(2,3-difluorophenyl)methoxy]oxane-2-carboxylate?
The InChIKey is NIMOZAYHMVANSC-XHTNTSLWSA-N. The full InChI is InChI=1S/C25H30F2N4O11/c1-12(32)30-21-18(39-13(2)33)9-25(24(36)37-5,38-11-16-7-6-8-17(26)20(16)27)42-23(21)22(41-15(4)35)19(10-29-31-28)40-14(3)34/h6-8,18-19,21-23H,9-11H2,1-5H3,(H,30,32)/t18-,19+,21+,22+,23+,25-/m0/s1.
What are the key properties of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-[(2,3-difluorophenyl)methoxy]oxane-2-carboxylate?
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-[(2,3-difluorophenyl)methoxy]oxane-2-carboxylate has a molecular weight of 600.53 g/mol, XLogP of 1.75, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-[(2,3-difluorophenyl)methoxy]oxane-2-carboxylate is sourced from PubChem (CID 45104004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).