(2R,3S,5R)-5-(2-aminoethylamino)-2-(methoxymethyl)-6-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-ol

C27H34N2O5 — CID 52944903

IUPAC(2R,3S,5R)-5-(2-aminoethylamino)-2-(methoxymethyl)-6-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-ol
SMILESCOC[C@H]1OC(OCc2ccc3ccccc3c2)[C@H](NCCN)C(OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C27H34N2O5/c1-31-18-23-25(30)26(32-16-19-7-3-2-4-8-19)24(29-14-13-28)27(34-23)33-17-20-11-12-21-9-5-6-10-22(21)15-20/h2-12,15,23-27,29-30H,13-14,16-18,28H2,1H3/t23-,24-,25-,26?,27?/m1/s1
InChIKeyVDFLDYAKJSIMLZ-CAOORNBYSA-N
MW466.58 g/mol
LogP2.59
Rot. Bonds11

About (2R,3S,5R)-5-(2-aminoethylamino)-2-(methoxymethyl)-6-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-ol

(2R,3S,5R)-5-(2-aminoethylamino)-2-(methoxymethyl)-6-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-ol (PubChem CID 52944903) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is (2R,3S,5R)-5-(2-aminoethylamino)-2-(methoxymethyl)-6-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-(2-aminoethylamino)-2-(methoxymethyl)-6-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-ol
PubChem CID52944903
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name(2R,3S,5R)-5-(2-aminoethylamino)-2-(methoxymethyl)-6-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-ol
SMILESCOC[C@H]1OC(OCc2ccc3ccccc3c2)[C@H](NCCN)C(OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C27H34N2O5/c1-31-18-23-25(30)26(32-16-19-7-3-2-4-8-19)24(29-14-13-28)27(34-23)33-17-20-11-12-21-9-5-6-10-22(21)15-20/h2-12,15,23-27,29-30H,13-14,16-18,28H2,1H3/t23-,24-,25-,26?,27?/m1/s1
InChIKeyVDFLDYAKJSIMLZ-CAOORNBYSA-N
XLogP2.59
TPSA95.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(2-aminoethylamino)-2-(methoxymethyl)-6-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-ol?
The IUPAC name of (2R,3S,5R)-5-(2-aminoethylamino)-2-(methoxymethyl)-6-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-ol (CID 52944903) is (2R,3S,5R)-5-(2-aminoethylamino)-2-(methoxymethyl)-6-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-(2-aminoethylamino)-2-(methoxymethyl)-6-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-(2-aminoethylamino)-2-(methoxymethyl)-6-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-ol is COC[C@H]1OC(OCc2ccc3ccccc3c2)[C@H](NCCN)C(OCc2ccccc2)[C@@H]1O.
What is the InChIKey of (2R,3S,5R)-5-(2-aminoethylamino)-2-(methoxymethyl)-6-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-ol?
The InChIKey is VDFLDYAKJSIMLZ-CAOORNBYSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-31-18-23-25(30)26(32-16-19-7-3-2-4-8-19)24(29-14-13-28)27(34-23)33-17-20-11-12-21-9-5-6-10-22(21)15-20/h2-12,15,23-27,29-30H,13-14,16-18,28H2,1H3/t23-,24-,25-,26?,27?/m1/s1.
What are the key properties of (2R,3S,5R)-5-(2-aminoethylamino)-2-(methoxymethyl)-6-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-ol?
(2R,3S,5R)-5-(2-aminoethylamino)-2-(methoxymethyl)-6-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-ol has a molecular weight of 466.58 g/mol, XLogP of 2.59, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(2-aminoethylamino)-2-(methoxymethyl)-6-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-ol is sourced from PubChem (CID 52944903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).