bis(prop-2-enyl) (2S)-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]oxan-2-yl]oxybutanedioate

C49H58N2O15S — CID 54597960

IUPACbis(prop-2-enyl) (2S)-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]oxan-2-yl]oxybutanedioate
SMILESC=CCOC(=O)C[C@H](O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCC=C
InChIInChI=1S/C49H58N2O15S/c1-9-26-59-40(55)28-38(45(57)60-27-10-2)64-46-41(43(63-33(5)54)42(62-32(4)53)39(65-46)29-61-31(3)52)51-44(56)37(50-47(58)66-48(6,7)8)30-67-49(34-20-14-11-15-21-34,35-22-16-12-17-23-35)36-24-18-13-19-25-36/h9-25,37-39,41-43,46H,1-2,26-30H2,3-8H3,(H,50,58)(H,51,56)/t37-,38-,39+,41+,42+,43+,46-/m0/s1
InChIKeyBUTCGDGXFMXHMJ-YNSRDJSQSA-N
MW947.07 g/mol
LogP5.47
Rot. Bonds22

About bis(prop-2-enyl) (2S)-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]oxan-2-yl]oxybutanedioate

bis(prop-2-enyl) (2S)-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]oxan-2-yl]oxybutanedioate (PubChem CID 54597960) has the molecular formula C49H58N2O15S and a molecular weight of 947.07 g/mol. Its IUPAC name is bis(prop-2-enyl) (2S)-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]oxan-2-yl]oxybutanedioate.

Molecular Properties

Compound Namebis(prop-2-enyl) (2S)-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]oxan-2-yl]oxybutanedioate
PubChem CID54597960
Molecular FormulaC49H58N2O15S
Molecular Weight947.07 g/mol
Exact Mass946.36
IUPAC Namebis(prop-2-enyl) (2S)-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]oxan-2-yl]oxybutanedioate
SMILESC=CCOC(=O)C[C@H](O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCC=C
InChIInChI=1S/C49H58N2O15S/c1-9-26-59-40(55)28-38(45(57)60-27-10-2)64-46-41(43(63-33(5)54)42(62-32(4)53)39(65-46)29-61-31(3)52)51-44(56)37(50-47(58)66-48(6,7)8)30-67-49(34-20-14-11-15-21-34,35-22-16-12-17-23-35)36-24-18-13-19-25-36/h9-25,37-39,41-43,46H,1-2,26-30H2,3-8H3,(H,50,58)(H,51,56)/t37-,38-,39+,41+,42+,43+,46-/m0/s1
InChIKeyBUTCGDGXFMXHMJ-YNSRDJSQSA-N
XLogP5.47
TPSA217.39 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.07
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze bis(prop-2-enyl) (2S)-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]oxan-2-yl]oxybutanedioate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]oxan-2-yl]methyl acetate
CID 98299230
prop-2-enyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]heptanoate
CID 71573929
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
CID 11964093
(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
[(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]oxyoxan-2-yl]methyl acetate
CID 58693678
[3-methyl-1-oxo-1-[[(2S,3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]amino]butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 100971422
[(2R,3S,4R,5R)-4,6-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102193652
benzyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate
CID 11192992
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(methoxycarbonylamino)-6-phenoxyoxan-2-yl]methyl acetate
CID 11328104
[5-acetamido-3,4-diacetyloxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]oxan-2-yl]methyl acetate
CID 59018970
dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid
CID 174509557
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate
CID 10787445

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) (2S)-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]oxan-2-yl]oxybutanedioate?
The IUPAC name of bis(prop-2-enyl) (2S)-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]oxan-2-yl]oxybutanedioate (CID 54597960) is bis(prop-2-enyl) (2S)-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]oxan-2-yl]oxybutanedioate.
What is the SMILES notation for bis(prop-2-enyl) (2S)-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]oxan-2-yl]oxybutanedioate?
The canonical SMILES for bis(prop-2-enyl) (2S)-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]oxan-2-yl]oxybutanedioate is C=CCOC(=O)C[C@H](O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCC=C.
What is the InChIKey of bis(prop-2-enyl) (2S)-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]oxan-2-yl]oxybutanedioate?
The InChIKey is BUTCGDGXFMXHMJ-YNSRDJSQSA-N. The full InChI is InChI=1S/C49H58N2O15S/c1-9-26-59-40(55)28-38(45(57)60-27-10-2)64-46-41(43(63-33(5)54)42(62-32(4)53)39(65-46)29-61-31(3)52)51-44(56)37(50-47(58)66-48(6,7)8)30-67-49(34-20-14-11-15-21-34,35-22-16-12-17-23-35)36-24-18-13-19-25-36/h9-25,37-39,41-43,46H,1-2,26-30H2,3-8H3,(H,50,58)(H,51,56)/t37-,38-,39+,41+,42+,43+,46-/m0/s1.
What are the key properties of bis(prop-2-enyl) (2S)-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]oxan-2-yl]oxybutanedioate?
bis(prop-2-enyl) (2S)-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]oxan-2-yl]oxybutanedioate has a molecular weight of 947.07 g/mol, XLogP of 5.47, 22 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) (2S)-2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]oxan-2-yl]oxybutanedioate is sourced from PubChem (CID 54597960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).