2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-6-(3-aminopropoxy)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-3-yl]acetic acid

C36H44N2O10 — CID 155433671

IUPAC2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-6-(3-aminopropoxy)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-3-yl]acetic acid
SMILESCOc1ccc(C(OC[C@@H]2O[C@@H](OCCCN)[C@H](CC(N)=O)[C@H](OC(C)=O)[C@H]2CC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H44N2O10/c1-23(39)47-34-29(21-33(41)42)31(48-35(45-19-7-18-37)30(34)20-32(38)40)22-46-36(24-8-5-4-6-9-24,25-10-14-27(43-2)15-11-25)26-12-16-28(44-3)17-13-26/h4-6,8-17,29-31,34-35H,7,18-22,37H2,1-3H3,(H2,38,40)(H,41,42)/t29-,30+,31-,34+,35+/m0/s1
InChIKeyMHEPQODXLSRSFH-YSKKBSKVSA-N
MW664.75 g/mol
LogP3.62
Rot. Bonds17

About 2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-6-(3-aminopropoxy)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-3-yl]acetic acid

2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-6-(3-aminopropoxy)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-3-yl]acetic acid (PubChem CID 155433671) has the molecular formula C36H44N2O10 and a molecular weight of 664.75 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-6-(3-aminopropoxy)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-6-(3-aminopropoxy)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-3-yl]acetic acid
PubChem CID155433671
Molecular FormulaC36H44N2O10
Molecular Weight664.75 g/mol
Exact Mass664.30
IUPAC Name2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-6-(3-aminopropoxy)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-3-yl]acetic acid
SMILESCOc1ccc(C(OC[C@@H]2O[C@@H](OCCCN)[C@H](CC(N)=O)[C@H](OC(C)=O)[C@H]2CC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H44N2O10/c1-23(39)47-34-29(21-33(41)42)31(48-35(45-19-7-18-37)30(34)20-32(38)40)22-46-36(24-8-5-4-6-9-24,25-10-14-27(43-2)15-11-25)26-12-16-28(44-3)17-13-26/h4-6,8-17,29-31,34-35H,7,18-22,37H2,1-3H3,(H2,38,40)(H,41,42)/t29-,30+,31-,34+,35+/m0/s1
InChIKeyMHEPQODXLSRSFH-YSKKBSKVSA-N
XLogP3.62
TPSA178.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.75
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[3-[[2-[[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-[[2-[3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-3-(2-amino-2-oxoethyl)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-2-yl]oxypropylamino]-2-oxoethyl]carbamoyloxy]propoxy]carbonylamino]acetyl]amino]propoxy]oxan-3-yl]acetic acid
CID 155433614
(2S,3R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-methyloxirane
CID 10861318
[(2S,3R,4S)-2-acetyloxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] acetate
CID 23244298
[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 92853375
[(2R,3S,4R,5S,6S)-4,5-diacetyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 171395870
[(2R,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 12897868
[(2S,3R,4R,5R,6S)-4,5,6-trimethoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 11945275
2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(5-butoxypentoxy)oxane-3,4,5-triol
CID 164788382
(2S,3S,4S,5S,6R)-2-methoxy-6-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxane-3,4,5-triol
CID 10994273
12-[bis(4-methoxyphenyl)-phenylmethoxy]dodecanamide
CID 141366713
(2S,3R,4S,5R)-2-methoxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolane-3,4-diol
CID 102329501
2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid
CID 10794847

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-6-(3-aminopropoxy)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-3-yl]acetic acid?
The IUPAC name of 2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-6-(3-aminopropoxy)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-3-yl]acetic acid (CID 155433671) is 2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-6-(3-aminopropoxy)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-3-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-6-(3-aminopropoxy)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-3-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-6-(3-aminopropoxy)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-3-yl]acetic acid is COc1ccc(C(OC[C@@H]2O[C@@H](OCCCN)[C@H](CC(N)=O)[C@H](OC(C)=O)[C@H]2CC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-6-(3-aminopropoxy)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-3-yl]acetic acid?
The InChIKey is MHEPQODXLSRSFH-YSKKBSKVSA-N. The full InChI is InChI=1S/C36H44N2O10/c1-23(39)47-34-29(21-33(41)42)31(48-35(45-19-7-18-37)30(34)20-32(38)40)22-46-36(24-8-5-4-6-9-24,25-10-14-27(43-2)15-11-25)26-12-16-28(44-3)17-13-26/h4-6,8-17,29-31,34-35H,7,18-22,37H2,1-3H3,(H2,38,40)(H,41,42)/t29-,30+,31-,34+,35+/m0/s1.
What are the key properties of 2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-6-(3-aminopropoxy)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-3-yl]acetic acid?
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-6-(3-aminopropoxy)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-3-yl]acetic acid has a molecular weight of 664.75 g/mol, XLogP of 3.62, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-6-(3-aminopropoxy)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-3-yl]acetic acid is sourced from PubChem (CID 155433671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).