methyl (2R,4S,5R,6R)-5-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C33H41F3N2O15 — CID 176882911

IUPACmethyl (2R,4S,5R,6R)-5-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@]1(O/C(=N/c2ccccc2)C(F)(F)F)C[C@H](OC(C)=O)[C@@H](N(C(C)=O)C(=O)OC(C)(C)C)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C33H41F3N2O15/c1-17(39)38(30(45)53-31(6,7)8)25-23(48-19(3)41)15-32(29(44)46-9,52-28(33(34,35)36)37-22-13-11-10-12-14-22)51-27(25)26(50-21(5)43)24(49-20(4)42)16-47-18(2)40/h10-14,23-27H,15-16H2,1-9H3/b37-28+/t23-,24+,25+,26+,27+,32+/m0/s1
InChIKeyMQZPCIIBMSCSPW-UWHXVPKCSA-N
MW762.68 g/mol
LogP3.46
Rot. Bonds11

About methyl (2R,4S,5R,6R)-5-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2R,4S,5R,6R)-5-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 176882911) has the molecular formula C33H41F3N2O15 and a molecular weight of 762.68 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-5-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6R)-5-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID176882911
Molecular FormulaC33H41F3N2O15
Molecular Weight762.68 g/mol
Exact Mass762.25
IUPAC Namemethyl (2R,4S,5R,6R)-5-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@]1(O/C(=N/c2ccccc2)C(F)(F)F)C[C@H](OC(C)=O)[C@@H](N(C(C)=O)C(=O)OC(C)(C)C)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C33H41F3N2O15/c1-17(39)38(30(45)53-31(6,7)8)25-23(48-19(3)41)15-32(29(44)46-9,52-28(33(34,35)36)37-22-13-11-10-12-14-22)51-27(25)26(50-21(5)43)24(49-20(4)42)16-47-18(2)40/h10-14,23-27H,15-16H2,1-9H3/b37-28+/t23-,24+,25+,26+,27+,32+/m0/s1
InChIKeyMQZPCIIBMSCSPW-UWHXVPKCSA-N
XLogP3.46
TPSA208.93 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.68
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl (2R,4S,5R,6R)-5-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-5-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6R)-5-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 176882911) is methyl (2R,4S,5R,6R)-5-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6R)-5-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6R)-5-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@]1(O/C(=N/c2ccccc2)C(F)(F)F)C[C@H](OC(C)=O)[C@@H](N(C(C)=O)C(=O)OC(C)(C)C)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2R,4S,5R,6R)-5-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is MQZPCIIBMSCSPW-UWHXVPKCSA-N. The full InChI is InChI=1S/C33H41F3N2O15/c1-17(39)38(30(45)53-31(6,7)8)25-23(48-19(3)41)15-32(29(44)46-9,52-28(33(34,35)36)37-22-13-11-10-12-14-22)51-27(25)26(50-21(5)43)24(49-20(4)42)16-47-18(2)40/h10-14,23-27H,15-16H2,1-9H3/b37-28+/t23-,24+,25+,26+,27+,32+/m0/s1.
What are the key properties of methyl (2R,4S,5R,6R)-5-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (2R,4S,5R,6R)-5-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 762.68 g/mol, XLogP of 3.46, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6R)-5-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-acetyloxy-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 176882911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).