methyl (2R,3S,4S,5R,6R)-5-acetamido-3-bromo-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C33H37BrN2O13 — CID 177495532

IUPACmethyl (2R,3S,4S,5R,6R)-5-acetamido-3-bromo-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(O)O[C@@H]([C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(C)=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1Br
InChIInChI=1S/C33H37BrN2O13/c1-16(37)35-26-27(36-32(42)46-14-24-22-12-8-6-10-20(22)21-11-7-9-13-23(21)24)30(34)33(43,31(41)44-5)49-29(26)28(48-19(4)40)25(47-18(3)39)15-45-17(2)38/h6-13,24-30,43H,14-15H2,1-5H3,(H,35,37)(H,36,42)/t25-,26-,27+,28+,29-,30+,33+/m1/s1
InChIKeyUEKRNYIWSHKAMX-RAFYZUQZSA-N
MW749.56 g/mol
LogP1.85
Rot. Bonds11

About methyl (2R,3S,4S,5R,6R)-5-acetamido-3-bromo-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2R,3S,4S,5R,6R)-5-acetamido-3-bromo-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 177495532) has the molecular formula C33H37BrN2O13 and a molecular weight of 749.56 g/mol. Its IUPAC name is methyl (2R,3S,4S,5R,6R)-5-acetamido-3-bromo-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,5R,6R)-5-acetamido-3-bromo-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID177495532
Molecular FormulaC33H37BrN2O13
Molecular Weight749.56 g/mol
Exact Mass748.15
IUPAC Namemethyl (2R,3S,4S,5R,6R)-5-acetamido-3-bromo-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(O)O[C@@H]([C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(C)=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1Br
InChIInChI=1S/C33H37BrN2O13/c1-16(37)35-26-27(36-32(42)46-14-24-22-12-8-6-10-20(22)21-11-7-9-13-23(21)24)30(34)33(43,31(41)44-5)49-29(26)28(48-19(4)40)25(47-18(3)39)15-45-17(2)38/h6-13,24-30,43H,14-15H2,1-5H3,(H,35,37)(H,36,42)/t25-,26-,27+,28+,29-,30+,33+/m1/s1
InChIKeyUEKRNYIWSHKAMX-RAFYZUQZSA-N
XLogP1.85
TPSA202.09 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.56
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (2R,3S,4S,5R,6R)-5-acetamido-3-bromo-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate with MolForge

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Related Compounds

(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxymethyl]-5-acetyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 170901503
methyl (3R,4R,5S,6R)-5-acetamido-2,4-diacetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 155537325
methyl (2R)-5-acetamido-4-(ethylamino)-2,3-difluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 134299910
methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 12897688
methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylate
CID 118736945
(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylic acid
CID 86757715
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-azido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 15336064
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(2-methoxy-5-methylphenyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 102122567
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methoxyphenyl)sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10984949
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 102371613
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[acetyloxy(dimethoxyphosphoryl)methyl]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 15343763
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3S,4S,5R)-5-acetyloxy-6-fluoro-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 102299141

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,5R,6R)-5-acetamido-3-bromo-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2R,3S,4S,5R,6R)-5-acetamido-3-bromo-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 177495532) is methyl (2R,3S,4S,5R,6R)-5-acetamido-3-bromo-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4S,5R,6R)-5-acetamido-3-bromo-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4S,5R,6R)-5-acetamido-3-bromo-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(O)O[C@@H]([C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(C)=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1Br.
What is the InChIKey of methyl (2R,3S,4S,5R,6R)-5-acetamido-3-bromo-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is UEKRNYIWSHKAMX-RAFYZUQZSA-N. The full InChI is InChI=1S/C33H37BrN2O13/c1-16(37)35-26-27(36-32(42)46-14-24-22-12-8-6-10-20(22)21-11-7-9-13-23(21)24)30(34)33(43,31(41)44-5)49-29(26)28(48-19(4)40)25(47-18(3)39)15-45-17(2)38/h6-13,24-30,43H,14-15H2,1-5H3,(H,35,37)(H,36,42)/t25-,26-,27+,28+,29-,30+,33+/m1/s1.
What are the key properties of methyl (2R,3S,4S,5R,6R)-5-acetamido-3-bromo-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (2R,3S,4S,5R,6R)-5-acetamido-3-bromo-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 749.56 g/mol, XLogP of 1.85, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S,5R,6R)-5-acetamido-3-bromo-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 177495532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).