[(2R,4S,5S)-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-ethyl-5-hydroxy-4-methyloxan-3-yl] benzoate

C32H37NO7 — CID 122579205

IUPAC[(2R,4S,5S)-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-ethyl-5-hydroxy-4-methyloxan-3-yl] benzoate
SMILESCCC1O[C@@H](OCCN(Cc2ccccc2)C(=O)OCc2ccccc2)C(OC(=O)c2ccccc2)[C@@H](C)[C@@H]1O
InChIInChI=1S/C32H37NO7/c1-3-27-28(34)23(2)29(40-30(35)26-17-11-6-12-18-26)31(39-27)37-20-19-33(21-24-13-7-4-8-14-24)32(36)38-22-25-15-9-5-10-16-25/h4-18,23,27-29,31,34H,3,19-22H2,1-2H3/t23-,27?,28-,29?,31+/m0/s1
InChIKeyFLAFQAPEFAWACC-SUIWQBCBSA-N
MW547.65 g/mol
LogP5.20
Rot. Bonds11

About [(2R,4S,5S)-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-ethyl-5-hydroxy-4-methyloxan-3-yl] benzoate

[(2R,4S,5S)-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-ethyl-5-hydroxy-4-methyloxan-3-yl] benzoate (PubChem CID 122579205) has the molecular formula C32H37NO7 and a molecular weight of 547.65 g/mol. Its IUPAC name is [(2R,4S,5S)-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-ethyl-5-hydroxy-4-methyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,4S,5S)-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-ethyl-5-hydroxy-4-methyloxan-3-yl] benzoate
PubChem CID122579205
Molecular FormulaC32H37NO7
Molecular Weight547.65 g/mol
Exact Mass547.26
IUPAC Name[(2R,4S,5S)-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-ethyl-5-hydroxy-4-methyloxan-3-yl] benzoate
SMILESCCC1O[C@@H](OCCN(Cc2ccccc2)C(=O)OCc2ccccc2)C(OC(=O)c2ccccc2)[C@@H](C)[C@@H]1O
InChIInChI=1S/C32H37NO7/c1-3-27-28(34)23(2)29(40-30(35)26-17-11-6-12-18-26)31(39-27)37-20-19-33(21-24-13-7-4-8-14-24)32(36)38-22-25-15-9-5-10-16-25/h4-18,23,27-29,31,34H,3,19-22H2,1-2H3/t23-,27?,28-,29?,31+/m0/s1
InChIKeyFLAFQAPEFAWACC-SUIWQBCBSA-N
XLogP5.20
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,4S,5S)-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-ethyl-5-hydroxy-4-methyloxan-3-yl] benzoate with MolForge

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Related Compounds

[(6R,8S,8aS)-6-[(3S,4S,6R)-5-benzoyloxy-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-2-ethyl-4-methyloxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 122579206
(3S,6R)-4,5-dibenzoyloxy-6-[(3R,6S)-4,5-dibenzoyloxy-6-[(3R,6R)-6-[(3S,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-2-(butoxymethyl)oxan-3-yl]oxy-3-hydroxyoxane-2-carboxylic acid
CID 118984313
methyl (3S,4S,6R)-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-[(3S,4R,6S)-6-[(3R,4R,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-3-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
CID 158303875
[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxo-5-phenylmethoxypentoxy)oxan-3-yl] benzoate
CID 160919622
[(2S,4S,5R)-2-[(2S,4S,5R)-3-benzoyloxy-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate
CID 90276858
[(2R,4S,5S)-2-[(2S,4S,5R)-3-acetamido-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5,6-dimethyloxan-4-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 158218284
6-[6-[2-[6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 153419875
[(2S,4S,5S)-2-benzoyloxy-6-ethyl-4,5-dimethyloxan-3-yl] benzoate
CID 121355233
[(3R,4R,6R)-5-azido-6-[6-[benzyl(phenylmethoxycarbonyl)amino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl benzoate
CID 121355222
benzyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-5-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-amino-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxy-6-phenylmethoxycarbonyloxan-2-yl]oxy-3-amino-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-6-[3-[benzyl(phenylmethoxycarbonyl)amino]propoxy]-4-phenylmethoxyoxane-2-carboxylate
CID 139255516
[(2R,4S,5R)-2-benzoyloxy-4-(dibenzylamino)-5-ethyloxolan-3-yl] benzoate
CID 174151409
[(2S,4S,5S)-6-ethyl-2-[[(3S,4S,6R)-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyloxan-3-yl] benzoate
CID 90429066

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-ethyl-5-hydroxy-4-methyloxan-3-yl] benzoate?
The IUPAC name of [(2R,4S,5S)-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-ethyl-5-hydroxy-4-methyloxan-3-yl] benzoate (CID 122579205) is [(2R,4S,5S)-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-ethyl-5-hydroxy-4-methyloxan-3-yl] benzoate.
What is the SMILES notation for [(2R,4S,5S)-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-ethyl-5-hydroxy-4-methyloxan-3-yl] benzoate?
The canonical SMILES for [(2R,4S,5S)-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-ethyl-5-hydroxy-4-methyloxan-3-yl] benzoate is CCC1O[C@@H](OCCN(Cc2ccccc2)C(=O)OCc2ccccc2)C(OC(=O)c2ccccc2)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(2R,4S,5S)-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-ethyl-5-hydroxy-4-methyloxan-3-yl] benzoate?
The InChIKey is FLAFQAPEFAWACC-SUIWQBCBSA-N. The full InChI is InChI=1S/C32H37NO7/c1-3-27-28(34)23(2)29(40-30(35)26-17-11-6-12-18-26)31(39-27)37-20-19-33(21-24-13-7-4-8-14-24)32(36)38-22-25-15-9-5-10-16-25/h4-18,23,27-29,31,34H,3,19-22H2,1-2H3/t23-,27?,28-,29?,31+/m0/s1.
What are the key properties of [(2R,4S,5S)-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-ethyl-5-hydroxy-4-methyloxan-3-yl] benzoate?
[(2R,4S,5S)-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-ethyl-5-hydroxy-4-methyloxan-3-yl] benzoate has a molecular weight of 547.65 g/mol, XLogP of 5.20, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-ethyl-5-hydroxy-4-methyloxan-3-yl] benzoate is sourced from PubChem (CID 122579205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).