methyl 2-(benzylamino)-2-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate

C47H51NO7 — CID 134864837

IUPACmethyl 2-(benzylamino)-2-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
SMILESC=CC[C@]1(C(NCc2ccccc2)C(=O)OC)OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C47H51NO7/c1-3-29-47(44(46(49)50-2)48-30-36-19-9-4-10-20-36)45(54-34-40-27-17-8-18-28-40)43(53-33-39-25-15-7-16-26-39)42(52-32-38-23-13-6-14-24-38)41(55-47)35-51-31-37-21-11-5-12-22-37/h3-28,41-45,48H,1,29-35H2,2H3/t41?,42-,43?,44?,45?,47-/m1/s1
InChIKeyDHPPJGZPILUHMC-NVIMMSQDSA-N
MW741.93 g/mol
LogP8.00
Rot. Bonds20

About methyl 2-(benzylamino)-2-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate

methyl 2-(benzylamino)-2-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate (PubChem CID 134864837) has the molecular formula C47H51NO7 and a molecular weight of 741.93 g/mol. Its IUPAC name is methyl 2-(benzylamino)-2-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(benzylamino)-2-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
PubChem CID134864837
Molecular FormulaC47H51NO7
Molecular Weight741.93 g/mol
Exact Mass741.37
IUPAC Namemethyl 2-(benzylamino)-2-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
SMILESC=CC[C@]1(C(NCc2ccccc2)C(=O)OC)OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C47H51NO7/c1-3-29-47(44(46(49)50-2)48-30-36-19-9-4-10-20-36)45(54-34-40-27-17-8-18-28-40)43(53-33-39-25-15-7-16-26-39)42(52-32-38-23-13-6-14-24-38)41(55-47)35-51-31-37-21-11-5-12-22-37/h3-28,41-45,48H,1,29-35H2,2H3/t41?,42-,43?,44?,45?,47-/m1/s1
InChIKeyDHPPJGZPILUHMC-NVIMMSQDSA-N
XLogP8.00
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.93
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S)-3,4,5-Tris(benzyloxy)-2-(((R)-1-phenylethyl)amino)pentanoic acid
CID 72707773
benzyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate
CID 58004541
benzyl 2-[[6-[[2-fluoro-2-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-methylhexanoyl]amino]propanoate
CID 58018259
benzyl (2S)-2-[[2-fluoro-2-[(2R,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]propanoate
CID 58018270
benzyl 2-[[6-[[2-fluoro-2-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate
CID 89120711
N,O-Bis(triphenylmethyl)-L-threonine triphenylmethyl ester
CID 15725603
methyl (2S)-2-[(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 16680398
Methyl 2-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 73306640
Methyl (2r,3s,4s,5r)-3-phenyl-3-(2,3,4,6-tetrakis(benzyloxy)-5-hydroxy-hexanoylamino)propionate
CID 129705889
prop-2-ynyl 2-[(2R,5S)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 134833116
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate
CID 134839157
ethyl (3S)-3-amino-3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate
CID 134864056

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzylamino)-2-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate?
The IUPAC name of methyl 2-(benzylamino)-2-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate (CID 134864837) is methyl 2-(benzylamino)-2-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate.
What is the SMILES notation for methyl 2-(benzylamino)-2-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate?
The canonical SMILES for methyl 2-(benzylamino)-2-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate is C=CC[C@]1(C(NCc2ccccc2)C(=O)OC)OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of methyl 2-(benzylamino)-2-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate?
The InChIKey is DHPPJGZPILUHMC-NVIMMSQDSA-N. The full InChI is InChI=1S/C47H51NO7/c1-3-29-47(44(46(49)50-2)48-30-36-19-9-4-10-20-36)45(54-34-40-27-17-8-18-28-40)43(53-33-39-25-15-7-16-26-39)42(52-32-38-23-13-6-14-24-38)41(55-47)35-51-31-37-21-11-5-12-22-37/h3-28,41-45,48H,1,29-35H2,2H3/t41?,42-,43?,44?,45?,47-/m1/s1.
What are the key properties of methyl 2-(benzylamino)-2-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate?
methyl 2-(benzylamino)-2-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate has a molecular weight of 741.93 g/mol, XLogP of 8.00, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzylamino)-2-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate is sourced from PubChem (CID 134864837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).