(2R)-3-[[(6R,7S,8R,8aS)-7-acetamido-2-phenyl-8-(2-tritylsulfanylacetyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C54H50N2O11S — CID 86651903

IUPAC(2R)-3-[[(6R,7S,8R,8aS)-7-acetamido-2-phenyl-8-(2-tritylsulfanylacetyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCC(=O)N[C@@H]1[C@H](OC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)OC2COC(c3ccccc3)O[C@H]2[C@@H]1OC(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H50N2O11S/c1-34(57)55-47-49(66-46(58)33-68-54(36-20-8-3-9-21-36,37-22-10-4-11-23-37)38-24-12-5-13-25-38)48-45(32-63-51(67-48)35-18-6-2-7-19-35)65-52(47)62-31-44(50(59)60)56-53(61)64-30-43-41-28-16-14-26-39(41)40-27-15-17-29-42(40)43/h2-29,43-45,47-49,51-52H,30-33H2,1H3,(H,55,57)(H,56,61)(H,59,60)/t44-,45?,47+,48-,49-,51?,52-/m1/s1
InChIKeyZFUSYASTFAISJW-YLHINPISSA-N
MW935.06 g/mol
LogP7.98
Rot. Bonds16

About (2R)-3-[[(6R,7S,8R,8aS)-7-acetamido-2-phenyl-8-(2-tritylsulfanylacetyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2R)-3-[[(6R,7S,8R,8aS)-7-acetamido-2-phenyl-8-(2-tritylsulfanylacetyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 86651903) has the molecular formula C54H50N2O11S and a molecular weight of 935.06 g/mol. Its IUPAC name is (2R)-3-[[(6R,7S,8R,8aS)-7-acetamido-2-phenyl-8-(2-tritylsulfanylacetyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[[(6R,7S,8R,8aS)-7-acetamido-2-phenyl-8-(2-tritylsulfanylacetyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID86651903
Molecular FormulaC54H50N2O11S
Molecular Weight935.06 g/mol
Exact Mass934.31
IUPAC Name(2R)-3-[[(6R,7S,8R,8aS)-7-acetamido-2-phenyl-8-(2-tritylsulfanylacetyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCC(=O)N[C@@H]1[C@H](OC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)OC2COC(c3ccccc3)O[C@H]2[C@@H]1OC(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H50N2O11S/c1-34(57)55-47-49(66-46(58)33-68-54(36-20-8-3-9-21-36,37-22-10-4-11-23-37)38-24-12-5-13-25-38)48-45(32-63-51(67-48)35-18-6-2-7-19-35)65-52(47)62-31-44(50(59)60)56-53(61)64-30-43-41-28-16-14-26-39(41)40-27-15-17-29-42(40)43/h2-29,43-45,47-49,51-52H,30-33H2,1H3,(H,55,57)(H,56,61)(H,59,60)/t44-,45?,47+,48-,49-,51?,52-/m1/s1
InChIKeyZFUSYASTFAISJW-YLHINPISSA-N
XLogP7.98
TPSA167.95 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.06
LogP ≤ 57.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2R)-3-[[(6R,7S,8R,8aS)-7-acetamido-2-phenyl-8-(2-tritylsulfanylacetyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid with MolForge

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Related Compounds

prop-2-enyl 3-[[(6R,8R,8aR)-7-acetamido-2-phenyl-8-propanoyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-methylpropanoate
CID 58183822
(2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 20611016
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 7168037
(2S)-3-[(2S,3R,4R,5R,6R)-6-[[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3-acetamido-5-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 177469652
[(4aR,6S,7R,8R,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 70131398
(2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 11028939
N-[(2R,4aR,6S,7S,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 71776403
3-cyclopropyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 156691122
[(4aR,6S,7R,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 14483128
(2R)-2-[[(2S,4aS,6R,7S,8S,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 124645168
(2S)-2-[[(2S,4aR,6R,7R,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 40951068
(2R)-2-amino-2-methyl-3-sulfanylpropanoic acid;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 87985260

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(6R,7S,8R,8aS)-7-acetamido-2-phenyl-8-(2-tritylsulfanylacetyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2R)-3-[[(6R,7S,8R,8aS)-7-acetamido-2-phenyl-8-(2-tritylsulfanylacetyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 86651903) is (2R)-3-[[(6R,7S,8R,8aS)-7-acetamido-2-phenyl-8-(2-tritylsulfanylacetyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2R)-3-[[(6R,7S,8R,8aS)-7-acetamido-2-phenyl-8-(2-tritylsulfanylacetyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2R)-3-[[(6R,7S,8R,8aS)-7-acetamido-2-phenyl-8-(2-tritylsulfanylacetyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CC(=O)N[C@@H]1[C@H](OC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)OC2COC(c3ccccc3)O[C@H]2[C@@H]1OC(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R)-3-[[(6R,7S,8R,8aS)-7-acetamido-2-phenyl-8-(2-tritylsulfanylacetyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is ZFUSYASTFAISJW-YLHINPISSA-N. The full InChI is InChI=1S/C54H50N2O11S/c1-34(57)55-47-49(66-46(58)33-68-54(36-20-8-3-9-21-36,37-22-10-4-11-23-37)38-24-12-5-13-25-38)48-45(32-63-51(67-48)35-18-6-2-7-19-35)65-52(47)62-31-44(50(59)60)56-53(61)64-30-43-41-28-16-14-26-39(41)40-27-15-17-29-42(40)43/h2-29,43-45,47-49,51-52H,30-33H2,1H3,(H,55,57)(H,56,61)(H,59,60)/t44-,45?,47+,48-,49-,51?,52-/m1/s1.
What are the key properties of (2R)-3-[[(6R,7S,8R,8aS)-7-acetamido-2-phenyl-8-(2-tritylsulfanylacetyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(2R)-3-[[(6R,7S,8R,8aS)-7-acetamido-2-phenyl-8-(2-tritylsulfanylacetyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 935.06 g/mol, XLogP of 7.98, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[(6R,7S,8R,8aS)-7-acetamido-2-phenyl-8-(2-tritylsulfanylacetyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 86651903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).