[(2R,3S,4S,5R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[2-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-4-yl] acetate

C29H46N2O10 — CID 163717556

IUPAC[(2R,3S,4S,5R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[2-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-4-yl] acetate
SMILESCC[C@H]1OC(OCCOCCOCCOCCN(C)C(=O)OCc2ccccc2)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C29H46N2O10/c1-6-25-21(2)27(40-23(4)33)26(30-22(3)32)28(41-25)38-19-18-37-17-16-36-15-14-35-13-12-31(5)29(34)39-20-24-10-8-7-9-11-24/h7-11,21,25-28H,6,12-20H2,1-5H3,(H,30,32)/t21-,25+,26+,27-,28?/m0/s1
InChIKeyJIQLLYQPSINBER-KURBPKLJSA-N
MW582.69 g/mol
LogP2.53
Rot. Bonds18

About [(2R,3S,4S,5R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[2-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-4-yl] acetate

[(2R,3S,4S,5R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[2-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-4-yl] acetate (PubChem CID 163717556) has the molecular formula C29H46N2O10 and a molecular weight of 582.69 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[2-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[2-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-4-yl] acetate
PubChem CID163717556
Molecular FormulaC29H46N2O10
Molecular Weight582.69 g/mol
Exact Mass582.32
IUPAC Name[(2R,3S,4S,5R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[2-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-4-yl] acetate
SMILESCC[C@H]1OC(OCCOCCOCCOCCN(C)C(=O)OCc2ccccc2)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C29H46N2O10/c1-6-25-21(2)27(40-23(4)33)26(30-22(3)32)28(41-25)38-19-18-37-17-16-36-15-14-35-13-12-31(5)29(34)39-20-24-10-8-7-9-11-24/h7-11,21,25-28H,6,12-20H2,1-5H3,(H,30,32)/t21-,25+,26+,27-,28?/m0/s1
InChIKeyJIQLLYQPSINBER-KURBPKLJSA-N
XLogP2.53
TPSA131.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.69
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[2-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-4-yl] acetate 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

benzyl 2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetate;methane
CID 157364947
[(2R,3S,4S,5R,6R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethoxy]oxan-4-yl] acetate
CID 170210124
[(2S,3R,4S,5R,6R)-5-acetamido-4-acetyloxy-3-methyl-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 158112559
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
[3-acetamido-2-[2-[2-[2-[3,3-bis(hydroxymethyl)azetidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate
CID 134168463
[(2R,3S,4S,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 124801836
[(2R,3R,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 14238633
[(2R,3R,4S,5S,6R)-3-acetamido-2-[2-[2-[2-[2-[2-[(2R,3R,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyethoxy]ethoxy]-3-[2-[2-[(2R,3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]-5-acetylphenoxy]ethoxy]ethoxy]-6-ethyl-5-methyloxan-4-yl] acetate
CID 165004791
2-[2-[(2R,3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]acetic acid
CID 167543539
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609
benzyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetate
CID 70377649
[(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 167207931

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[2-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-4-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[2-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-4-yl] acetate (CID 163717556) is [(2R,3S,4S,5R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[2-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[2-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[2-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-4-yl] acetate is CC[C@H]1OC(OCCOCCOCCOCCN(C)C(=O)OCc2ccccc2)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H]1C.
What is the InChIKey of [(2R,3S,4S,5R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[2-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-4-yl] acetate?
The InChIKey is JIQLLYQPSINBER-KURBPKLJSA-N. The full InChI is InChI=1S/C29H46N2O10/c1-6-25-21(2)27(40-23(4)33)26(30-22(3)32)28(41-25)38-19-18-37-17-16-36-15-14-35-13-12-31(5)29(34)39-20-24-10-8-7-9-11-24/h7-11,21,25-28H,6,12-20H2,1-5H3,(H,30,32)/t21-,25+,26+,27-,28?/m0/s1.
What are the key properties of [(2R,3S,4S,5R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[2-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-4-yl] acetate?
[(2R,3S,4S,5R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[2-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-4-yl] acetate has a molecular weight of 582.69 g/mol, XLogP of 2.53, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-acetamido-2-ethyl-3-methyl-6-[2-[2-[2-[2-[methyl(phenylmethoxycarbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]oxan-4-yl] acetate is sourced from PubChem (CID 163717556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).