(2S,4S,5R,6R)-4-[acetyl(benzyl)amino]-2-methoxy-5-phenylmethoxy-6-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oxane-2-carboxylic acid

C47H51NO9 — CID 134917180

IUPAC(2S,4S,5R,6R)-4-[acetyl(benzyl)amino]-2-methoxy-5-phenylmethoxy-6-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oxane-2-carboxylic acid
SMILESCO[C@@]1(C(=O)O)C[C@H](N(Cc2ccccc2)C(C)=O)[C@@H](OCc2ccccc2)[C@H]([C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OCc2ccccc2)O1
InChIInChI=1S/C47H51NO9/c1-35(49)48(29-36-18-8-3-9-19-36)41-28-47(52-2,46(50)51)57-45(43(41)55-32-39-24-14-6-15-25-39)44(56-33-40-26-16-7-17-27-40)42(54-31-38-22-12-5-13-23-38)34-53-30-37-20-10-4-11-21-37/h3-27,41-45H,28-34H2,1-2H3,(H,50,51)/t41-,42+,43+,44+,45+,47-/m0/s1
InChIKeyGSKGQNFPHUTNEL-HXPYDILLSA-N
MW773.92 g/mol
LogP7.59
Rot. Bonds20

About (2S,4S,5R,6R)-4-[acetyl(benzyl)amino]-2-methoxy-5-phenylmethoxy-6-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oxane-2-carboxylic acid

(2S,4S,5R,6R)-4-[acetyl(benzyl)amino]-2-methoxy-5-phenylmethoxy-6-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oxane-2-carboxylic acid (PubChem CID 134917180) has the molecular formula C47H51NO9 and a molecular weight of 773.92 g/mol. Its IUPAC name is (2S,4S,5R,6R)-4-[acetyl(benzyl)amino]-2-methoxy-5-phenylmethoxy-6-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R,6R)-4-[acetyl(benzyl)amino]-2-methoxy-5-phenylmethoxy-6-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oxane-2-carboxylic acid
PubChem CID134917180
Molecular FormulaC47H51NO9
Molecular Weight773.92 g/mol
Exact Mass773.36
IUPAC Name(2S,4S,5R,6R)-4-[acetyl(benzyl)amino]-2-methoxy-5-phenylmethoxy-6-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oxane-2-carboxylic acid
SMILESCO[C@@]1(C(=O)O)C[C@H](N(Cc2ccccc2)C(C)=O)[C@@H](OCc2ccccc2)[C@H]([C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OCc2ccccc2)O1
InChIInChI=1S/C47H51NO9/c1-35(49)48(29-36-18-8-3-9-19-36)41-28-47(52-2,46(50)51)57-45(43(41)55-32-39-24-14-6-15-25-39)44(56-33-40-26-16-7-17-27-40)42(54-31-38-22-12-5-13-23-38)34-53-30-37-20-10-4-11-21-37/h3-27,41-45H,28-34H2,1-2H3,(H,50,51)/t41-,42+,43+,44+,45+,47-/m0/s1
InChIKeyGSKGQNFPHUTNEL-HXPYDILLSA-N
XLogP7.59
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.92
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,4S,5R,6R)-4-[acetyl(benzyl)amino]-2-methoxy-5-phenylmethoxy-6-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oxane-2-carboxylic acid with MolForge

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Related Compounds

2-({2,5-Bis-benzyloxy-5-[(1-carboxy-2-phenyl-ethyl)-methyl-carbamoyl]-3,4-dihydroxy-pentanoyl}-methyl-amino)-3-phenyl-propionic acid
CID 44367226
methyl 2-[[(2R,3R,4R,5R)-3,4-dihydroxy-6-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)-methylamino]-6-oxo-2,5-bis(phenylmethoxy)hexanoyl]-methylamino]-3-phenylpropanoate
CID 44367227
[(2R)-2-[(2R,3S)-4-oxo-1-[(1R)-1-phenylethyl]-3-phenylmethoxyazetidin-2-yl]-2-phenylmethoxyethyl] 2-phenylmethoxyacetate
CID 390825
[(4aR,6S,7R,8R,8aS)-7-[acetyl(benzoyl)amino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 44663262
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
(2R,3S,4S)-4-[2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)butan-1-one;oxalic acid
CID 117605386
2-(Benzyloxy)-2-(3-(benzyloxy)-4-oxo-1-(1-phenylethyl)-2-azetidinyl)ethyl (benzyloxy)acetate
CID 496415
(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 10577850
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 11147623
methyl (3S,4R,5S,6R)-5-acetamido-2-hydroxy-4-phenylmethoxy-3-phenylselanyl-6-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]oxane-2-carboxylate
CID 13963367
methyl 4,5-bis(benzyloxy)-6-((2S,3R,E)-3-(benzyloxy)-2-((S)-2-(2,2-dimethylpropanoyloxy)tetradecanamido)octadec-4-enyloxy)-3-(4,5-bis(benzyloxy)-3-(tert-butoxycarbonylamino)-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-carboxylate
CID 16210719
ethyl (2R,3S,4S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[benzyl(phenylmethoxycarbonyl)amino]-2,3-dihydroxybutanoate
CID 23731222

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-4-[acetyl(benzyl)amino]-2-methoxy-5-phenylmethoxy-6-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R,6R)-4-[acetyl(benzyl)amino]-2-methoxy-5-phenylmethoxy-6-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oxane-2-carboxylic acid (CID 134917180) is (2S,4S,5R,6R)-4-[acetyl(benzyl)amino]-2-methoxy-5-phenylmethoxy-6-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R,6R)-4-[acetyl(benzyl)amino]-2-methoxy-5-phenylmethoxy-6-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R,6R)-4-[acetyl(benzyl)amino]-2-methoxy-5-phenylmethoxy-6-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oxane-2-carboxylic acid is CO[C@@]1(C(=O)O)C[C@H](N(Cc2ccccc2)C(C)=O)[C@@H](OCc2ccccc2)[C@H]([C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OCc2ccccc2)O1.
What is the InChIKey of (2S,4S,5R,6R)-4-[acetyl(benzyl)amino]-2-methoxy-5-phenylmethoxy-6-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oxane-2-carboxylic acid?
The InChIKey is GSKGQNFPHUTNEL-HXPYDILLSA-N. The full InChI is InChI=1S/C47H51NO9/c1-35(49)48(29-36-18-8-3-9-19-36)41-28-47(52-2,46(50)51)57-45(43(41)55-32-39-24-14-6-15-25-39)44(56-33-40-26-16-7-17-27-40)42(54-31-38-22-12-5-13-23-38)34-53-30-37-20-10-4-11-21-37/h3-27,41-45H,28-34H2,1-2H3,(H,50,51)/t41-,42+,43+,44+,45+,47-/m0/s1.
What are the key properties of (2S,4S,5R,6R)-4-[acetyl(benzyl)amino]-2-methoxy-5-phenylmethoxy-6-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oxane-2-carboxylic acid?
(2S,4S,5R,6R)-4-[acetyl(benzyl)amino]-2-methoxy-5-phenylmethoxy-6-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oxane-2-carboxylic acid has a molecular weight of 773.92 g/mol, XLogP of 7.59, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R)-4-[acetyl(benzyl)amino]-2-methoxy-5-phenylmethoxy-6-[(1R,2R)-1,2,3-tris(phenylmethoxy)propyl]oxane-2-carboxylic acid is sourced from PubChem (CID 134917180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).