methyl (2R,3S)-2-[[(2R)-2-acetyloxy-3-phenylpropanoyl]amino]-3-[(2R,3R,4S,5R)-3,4-bis[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-2-yl]oxy-4-methylpentanoate

C46H55NO12 — CID 101215668

IUPACmethyl (2R,3S)-2-[[(2R)-2-acetyloxy-3-phenylpropanoyl]amino]-3-[(2R,3R,4S,5R)-3,4-bis[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-2-yl]oxy-4-methylpentanoate
SMILESCOC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)OC(C)=O)[C@@H](O[C@H]1OC[C@@H](OCc2ccccc2)[C@H](OCc2ccc(OC)cc2)[C@H]1OCc1ccc(OC)cc1)C(C)C
InChIInChI=1S/C46H55NO12/c1-30(2)41(40(45(50)53-6)47-44(49)38(58-31(3)48)25-32-13-9-7-10-14-32)59-46-43(56-28-35-19-23-37(52-5)24-20-35)42(55-27-34-17-21-36(51-4)22-18-34)39(29-57-46)54-26-33-15-11-8-12-16-33/h7-24,30,38-43,46H,25-29H2,1-6H3,(H,47,49)/t38-,39-,40-,41+,42+,43-,46-/m1/s1
InChIKeyGPHRIBBXOUSFGI-CUNXLVMDSA-N
MW813.94 g/mol
LogP5.99
Rot. Bonds21

About methyl (2R,3S)-2-[[(2R)-2-acetyloxy-3-phenylpropanoyl]amino]-3-[(2R,3R,4S,5R)-3,4-bis[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-2-yl]oxy-4-methylpentanoate

methyl (2R,3S)-2-[[(2R)-2-acetyloxy-3-phenylpropanoyl]amino]-3-[(2R,3R,4S,5R)-3,4-bis[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-2-yl]oxy-4-methylpentanoate (PubChem CID 101215668) has the molecular formula C46H55NO12 and a molecular weight of 813.94 g/mol. Its IUPAC name is methyl (2R,3S)-2-[[(2R)-2-acetyloxy-3-phenylpropanoyl]amino]-3-[(2R,3R,4S,5R)-3,4-bis[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-2-yl]oxy-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-[[(2R)-2-acetyloxy-3-phenylpropanoyl]amino]-3-[(2R,3R,4S,5R)-3,4-bis[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-2-yl]oxy-4-methylpentanoate
PubChem CID101215668
Molecular FormulaC46H55NO12
Molecular Weight813.94 g/mol
Exact Mass813.37
IUPAC Namemethyl (2R,3S)-2-[[(2R)-2-acetyloxy-3-phenylpropanoyl]amino]-3-[(2R,3R,4S,5R)-3,4-bis[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-2-yl]oxy-4-methylpentanoate
SMILESCOC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)OC(C)=O)[C@@H](O[C@H]1OC[C@@H](OCc2ccccc2)[C@H](OCc2ccc(OC)cc2)[C@H]1OCc1ccc(OC)cc1)C(C)C
InChIInChI=1S/C46H55NO12/c1-30(2)41(40(45(50)53-6)47-44(49)38(58-31(3)48)25-32-13-9-7-10-14-32)59-46-43(56-28-35-19-23-37(52-5)24-20-35)42(55-27-34-17-21-36(51-4)22-18-34)39(29-57-46)54-26-33-15-11-8-12-16-33/h7-24,30,38-43,46H,25-29H2,1-6H3,(H,47,49)/t38-,39-,40-,41+,42+,43-,46-/m1/s1
InChIKeyGPHRIBBXOUSFGI-CUNXLVMDSA-N
XLogP5.99
TPSA146.31 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.94
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze methyl (2R,3S)-2-[[(2R)-2-acetyloxy-3-phenylpropanoyl]amino]-3-[(2R,3R,4S,5R)-3,4-bis[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-2-yl]oxy-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R,3S)-2-[[(2R)-2-acetyloxy-3-phenylpropanoyl]amino]-3-[(2S,3R,4S,5R)-3,4-bis[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-2-yl]oxy-4-methylpentanoate
CID 11285851
[3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 73019389
[(2S)-1-oxo-3-phenyl-1-[[(1S)-1-phenylethyl]amino]propan-2-yl] acetate
CID 67657735
[(2S,3R,4S,5R)-3-acetyloxy-5-[(4-methoxyphenyl)methoxy]-2-phenylselanyloxan-4-yl] acetate
CID 10874673
[(2S)-1-(4-methoxyphenyl)-1-oxo-3-phenylpropan-2-yl] acetate
CID 15421892
[(3R,4S,5R)-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-methoxybenzoate
CID 101355074
methyl (2S)-2-[(2S,4S,5S)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypropanoate
CID 170518379
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 11771430
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
[(Z)-[(3S,4S,5R,6S)-6-methoxy-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-ylidene]methyl] acetate
CID 10875433
[3-acetyloxy-2-[4,5-diacetyloxy-6-(4,5,6-triacetyloxyoxan-3-yl)oxyoxan-3-yl]oxy-5-phenylmethoxyoxan-4-yl] acetate
CID 162876511

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-[[(2R)-2-acetyloxy-3-phenylpropanoyl]amino]-3-[(2R,3R,4S,5R)-3,4-bis[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-2-yl]oxy-4-methylpentanoate?
The IUPAC name of methyl (2R,3S)-2-[[(2R)-2-acetyloxy-3-phenylpropanoyl]amino]-3-[(2R,3R,4S,5R)-3,4-bis[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-2-yl]oxy-4-methylpentanoate (CID 101215668) is methyl (2R,3S)-2-[[(2R)-2-acetyloxy-3-phenylpropanoyl]amino]-3-[(2R,3R,4S,5R)-3,4-bis[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-2-yl]oxy-4-methylpentanoate.
What is the SMILES notation for methyl (2R,3S)-2-[[(2R)-2-acetyloxy-3-phenylpropanoyl]amino]-3-[(2R,3R,4S,5R)-3,4-bis[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-2-yl]oxy-4-methylpentanoate?
The canonical SMILES for methyl (2R,3S)-2-[[(2R)-2-acetyloxy-3-phenylpropanoyl]amino]-3-[(2R,3R,4S,5R)-3,4-bis[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-2-yl]oxy-4-methylpentanoate is COC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)OC(C)=O)[C@@H](O[C@H]1OC[C@@H](OCc2ccccc2)[C@H](OCc2ccc(OC)cc2)[C@H]1OCc1ccc(OC)cc1)C(C)C.
What is the InChIKey of methyl (2R,3S)-2-[[(2R)-2-acetyloxy-3-phenylpropanoyl]amino]-3-[(2R,3R,4S,5R)-3,4-bis[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-2-yl]oxy-4-methylpentanoate?
The InChIKey is GPHRIBBXOUSFGI-CUNXLVMDSA-N. The full InChI is InChI=1S/C46H55NO12/c1-30(2)41(40(45(50)53-6)47-44(49)38(58-31(3)48)25-32-13-9-7-10-14-32)59-46-43(56-28-35-19-23-37(52-5)24-20-35)42(55-27-34-17-21-36(51-4)22-18-34)39(29-57-46)54-26-33-15-11-8-12-16-33/h7-24,30,38-43,46H,25-29H2,1-6H3,(H,47,49)/t38-,39-,40-,41+,42+,43-,46-/m1/s1.
What are the key properties of methyl (2R,3S)-2-[[(2R)-2-acetyloxy-3-phenylpropanoyl]amino]-3-[(2R,3R,4S,5R)-3,4-bis[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-2-yl]oxy-4-methylpentanoate?
methyl (2R,3S)-2-[[(2R)-2-acetyloxy-3-phenylpropanoyl]amino]-3-[(2R,3R,4S,5R)-3,4-bis[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-2-yl]oxy-4-methylpentanoate has a molecular weight of 813.94 g/mol, XLogP of 5.99, 21 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-[[(2R)-2-acetyloxy-3-phenylpropanoyl]amino]-3-[(2R,3R,4S,5R)-3,4-bis[(4-methoxyphenyl)methoxy]-5-phenylmethoxyoxan-2-yl]oxy-4-methylpentanoate is sourced from PubChem (CID 101215668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).