[(2R,3R,4S,5R,6R)-2-[[(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-prop-2-enoxybutanoyl]amino]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

C49H50N2O11 — CID 102217624

IUPAC[(2R,3R,4S,5R,6R)-2-[[(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-prop-2-enoxybutanoyl]amino]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
SMILESC=CCOC(=O)[C@H](CC(=O)N[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C49H50N2O11/c1-2-28-57-48(54)40(50-49(55)60-33-38-24-14-6-15-25-38)29-42(52)51-46-45(62-47(53)39-26-16-7-17-27-39)44(59-32-37-22-12-5-13-23-37)43(58-31-36-20-10-4-11-21-36)41(61-46)34-56-30-35-18-8-3-9-19-35/h2-27,40-41,43-46H,1,28-34H2,(H,50,55)(H,51,52)/t40-,41+,43+,44-,45+,46+/m0/s1
InChIKeyDSUPMELXIMNDRX-DHHWYMAXSA-N
MW842.94 g/mol
LogP6.86
Rot. Bonds21

About [(2R,3R,4S,5R,6R)-2-[[(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-prop-2-enoxybutanoyl]amino]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

[(2R,3R,4S,5R,6R)-2-[[(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-prop-2-enoxybutanoyl]amino]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (PubChem CID 102217624) has the molecular formula C49H50N2O11 and a molecular weight of 842.94 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[[(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-prop-2-enoxybutanoyl]amino]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-2-[[(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-prop-2-enoxybutanoyl]amino]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
PubChem CID102217624
Molecular FormulaC49H50N2O11
Molecular Weight842.94 g/mol
Exact Mass842.34
IUPAC Name[(2R,3R,4S,5R,6R)-2-[[(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-prop-2-enoxybutanoyl]amino]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
SMILESC=CCOC(=O)[C@H](CC(=O)N[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C49H50N2O11/c1-2-28-57-48(54)40(50-49(55)60-33-38-24-14-6-15-25-38)29-42(52)51-46-45(62-47(53)39-26-16-7-17-27-39)44(59-32-37-22-12-5-13-23-37)43(58-31-36-20-10-4-11-21-36)41(61-46)34-56-30-35-18-8-3-9-19-35/h2-27,40-41,43-46H,1,28-34H2,(H,50,55)(H,51,52)/t40-,41+,43+,44-,45+,46+/m0/s1
InChIKeyDSUPMELXIMNDRX-DHHWYMAXSA-N
XLogP6.86
TPSA156.95 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.94
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-2-[[(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-prop-2-enoxybutanoyl]amino]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate with MolForge

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Related Compounds

[(2S)-1,4-dioxo-1-phenylmethoxy-4-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]butan-2-yl]carbamoyl benzoate
CID 100976746
benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]butanoate
CID 23242024
[(2R,3S,4S,5R,6R)-3-benzoyloxy-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-prop-2-enoxypropoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 101202497
[(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-[(2S,3S,4S,5R,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 86613970
[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamate
CID 102396246
N-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzamide
CID 132990345
[2-[4-acetyloxy-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 134998157
[(2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 16748763
[(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-methoxy-6-[(2R,3R,4S,5S,6S)-4-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 102327471
benzyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate
CID 15010876
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 11977109
ethyl 4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
CID 57410113

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-[[(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-prop-2-enoxybutanoyl]amino]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-2-[[(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-prop-2-enoxybutanoyl]amino]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (CID 102217624) is [(2R,3R,4S,5R,6R)-2-[[(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-prop-2-enoxybutanoyl]amino]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-[[(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-prop-2-enoxybutanoyl]amino]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-2-[[(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-prop-2-enoxybutanoyl]amino]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is C=CCOC(=O)[C@H](CC(=O)N[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-2-[[(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-prop-2-enoxybutanoyl]amino]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The InChIKey is DSUPMELXIMNDRX-DHHWYMAXSA-N. The full InChI is InChI=1S/C49H50N2O11/c1-2-28-57-48(54)40(50-49(55)60-33-38-24-14-6-15-25-38)29-42(52)51-46-45(62-47(53)39-26-16-7-17-27-39)44(59-32-37-22-12-5-13-23-37)43(58-31-36-20-10-4-11-21-36)41(61-46)34-56-30-35-18-8-3-9-19-35/h2-27,40-41,43-46H,1,28-34H2,(H,50,55)(H,51,52)/t40-,41+,43+,44-,45+,46+/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-2-[[(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-prop-2-enoxybutanoyl]amino]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
[(2R,3R,4S,5R,6R)-2-[[(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-prop-2-enoxybutanoyl]amino]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate has a molecular weight of 842.94 g/mol, XLogP of 6.86, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-2-[[(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-prop-2-enoxybutanoyl]amino]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 102217624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).