[(2R,3R,5S,6R)-5-[acetyl(benzyl)amino]-3,4-diacetyloxy-6-(ethylaminomethyl)oxan-2-yl]methyl acetate

C24H34N2O8 — CID 59985916

IUPAC[(2R,3R,5S,6R)-5-[acetyl(benzyl)amino]-3,4-diacetyloxy-6-(ethylaminomethyl)oxan-2-yl]methyl acetate
SMILESCCNC[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@H]1N(Cc1ccccc1)C(C)=O
InChIInChI=1S/C24H34N2O8/c1-6-25-12-20-22(26(15(2)27)13-19-10-8-7-9-11-19)24(33-18(5)30)23(32-17(4)29)21(34-20)14-31-16(3)28/h7-11,20-25H,6,12-14H2,1-5H3/t20-,21-,22+,23+,24?/m1/s1
InChIKeyGAGPWNOUJABNPG-SFGZKKEESA-N
MW478.54 g/mol
LogP1.21
Rot. Bonds10

About [(2R,3R,5S,6R)-5-[acetyl(benzyl)amino]-3,4-diacetyloxy-6-(ethylaminomethyl)oxan-2-yl]methyl acetate

[(2R,3R,5S,6R)-5-[acetyl(benzyl)amino]-3,4-diacetyloxy-6-(ethylaminomethyl)oxan-2-yl]methyl acetate (PubChem CID 59985916) has the molecular formula C24H34N2O8 and a molecular weight of 478.54 g/mol. Its IUPAC name is [(2R,3R,5S,6R)-5-[acetyl(benzyl)amino]-3,4-diacetyloxy-6-(ethylaminomethyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,5S,6R)-5-[acetyl(benzyl)amino]-3,4-diacetyloxy-6-(ethylaminomethyl)oxan-2-yl]methyl acetate
PubChem CID59985916
Molecular FormulaC24H34N2O8
Molecular Weight478.54 g/mol
Exact Mass478.23
IUPAC Name[(2R,3R,5S,6R)-5-[acetyl(benzyl)amino]-3,4-diacetyloxy-6-(ethylaminomethyl)oxan-2-yl]methyl acetate
SMILESCCNC[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@H]1N(Cc1ccccc1)C(C)=O
InChIInChI=1S/C24H34N2O8/c1-6-25-12-20-22(26(15(2)27)13-19-10-8-7-9-11-19)24(33-18(5)30)23(32-17(4)29)21(34-20)14-31-16(3)28/h7-11,20-25H,6,12-14H2,1-5H3/t20-,21-,22+,23+,24?/m1/s1
InChIKeyGAGPWNOUJABNPG-SFGZKKEESA-N
XLogP1.21
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S,6R)-5-[acetyl(benzyl)amino]-3,4-diacetyloxy-6-(ethylaminomethyl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,5S,6R)-5-[acetyl(benzyl)amino]-3,4-diacetyloxy-6-(ethylaminomethyl)oxan-2-yl]methyl acetate (CID 59985916) is [(2R,3R,5S,6R)-5-[acetyl(benzyl)amino]-3,4-diacetyloxy-6-(ethylaminomethyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,5S,6R)-5-[acetyl(benzyl)amino]-3,4-diacetyloxy-6-(ethylaminomethyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,5S,6R)-5-[acetyl(benzyl)amino]-3,4-diacetyloxy-6-(ethylaminomethyl)oxan-2-yl]methyl acetate is CCNC[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@H]1N(Cc1ccccc1)C(C)=O.
What is the InChIKey of [(2R,3R,5S,6R)-5-[acetyl(benzyl)amino]-3,4-diacetyloxy-6-(ethylaminomethyl)oxan-2-yl]methyl acetate?
The InChIKey is GAGPWNOUJABNPG-SFGZKKEESA-N. The full InChI is InChI=1S/C24H34N2O8/c1-6-25-12-20-22(26(15(2)27)13-19-10-8-7-9-11-19)24(33-18(5)30)23(32-17(4)29)21(34-20)14-31-16(3)28/h7-11,20-25H,6,12-14H2,1-5H3/t20-,21-,22+,23+,24?/m1/s1.
What are the key properties of [(2R,3R,5S,6R)-5-[acetyl(benzyl)amino]-3,4-diacetyloxy-6-(ethylaminomethyl)oxan-2-yl]methyl acetate?
[(2R,3R,5S,6R)-5-[acetyl(benzyl)amino]-3,4-diacetyloxy-6-(ethylaminomethyl)oxan-2-yl]methyl acetate has a molecular weight of 478.54 g/mol, XLogP of 1.21, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S,6R)-5-[acetyl(benzyl)amino]-3,4-diacetyloxy-6-(ethylaminomethyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 59985916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).