(2R,3S,5R)-5-(2-aminoethylamino)-2-(methoxymethyl)-4-(naphthalen-1-ylmethoxy)-6-(naphthalen-2-ylmethoxy)oxan-3-ol

C31H36N2O5 — CID 52948577

IUPAC(2R,3S,5R)-5-(2-aminoethylamino)-2-(methoxymethyl)-4-(naphthalen-1-ylmethoxy)-6-(naphthalen-2-ylmethoxy)oxan-3-ol
SMILESCOC[C@H]1OC(OCc2ccc3ccccc3c2)[C@H](NCCN)C(OCc2cccc3ccccc23)[C@@H]1O
InChIInChI=1S/C31H36N2O5/c1-35-20-27-29(34)30(36-19-25-11-6-10-23-8-4-5-12-26(23)25)28(33-16-15-32)31(38-27)37-18-21-13-14-22-7-2-3-9-24(22)17-21/h2-14,17,27-31,33-34H,15-16,18-20,32H2,1H3/t27-,28-,29-,30?,31?/m1/s1
InChIKeyJZSIKYNJUZUNNX-KOBWGQNTSA-N
MW516.64 g/mol
LogP3.74
Rot. Bonds11

About (2R,3S,5R)-5-(2-aminoethylamino)-2-(methoxymethyl)-4-(naphthalen-1-ylmethoxy)-6-(naphthalen-2-ylmethoxy)oxan-3-ol

(2R,3S,5R)-5-(2-aminoethylamino)-2-(methoxymethyl)-4-(naphthalen-1-ylmethoxy)-6-(naphthalen-2-ylmethoxy)oxan-3-ol (PubChem CID 52948577) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is (2R,3S,5R)-5-(2-aminoethylamino)-2-(methoxymethyl)-4-(naphthalen-1-ylmethoxy)-6-(naphthalen-2-ylmethoxy)oxan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-(2-aminoethylamino)-2-(methoxymethyl)-4-(naphthalen-1-ylmethoxy)-6-(naphthalen-2-ylmethoxy)oxan-3-ol
PubChem CID52948577
Molecular FormulaC31H36N2O5
Molecular Weight516.64 g/mol
Exact Mass516.26
IUPAC Name(2R,3S,5R)-5-(2-aminoethylamino)-2-(methoxymethyl)-4-(naphthalen-1-ylmethoxy)-6-(naphthalen-2-ylmethoxy)oxan-3-ol
SMILESCOC[C@H]1OC(OCc2ccc3ccccc3c2)[C@H](NCCN)C(OCc2cccc3ccccc23)[C@@H]1O
InChIInChI=1S/C31H36N2O5/c1-35-20-27-29(34)30(36-19-25-11-6-10-23-8-4-5-12-26(23)25)28(33-16-15-32)31(38-27)37-18-21-13-14-22-7-2-3-9-24(22)17-21/h2-14,17,27-31,33-34H,15-16,18-20,32H2,1H3/t27-,28-,29-,30?,31?/m1/s1
InChIKeyJZSIKYNJUZUNNX-KOBWGQNTSA-N
XLogP3.74
TPSA95.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 53.74
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)-4-(naphthalen-1-ylmethoxy)-6-(naphthalen-2-ylmethoxy)oxan-3-ol?
The IUPAC name of (2R,3S,5R)-5-(2-aminoethylamino)-2-(methoxymethyl)-4-(naphthalen-1-ylmethoxy)-6-(naphthalen-2-ylmethoxy)oxan-3-ol (CID 52948577) is (2R,3S,5R)-5-(2-aminoethylamino)-2-(methoxymethyl)-4-(naphthalen-1-ylmethoxy)-6-(naphthalen-2-ylmethoxy)oxan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-(2-aminoethylamino)-2-(methoxymethyl)-4-(naphthalen-1-ylmethoxy)-6-(naphthalen-2-ylmethoxy)oxan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-(2-aminoethylamino)-2-(methoxymethyl)-4-(naphthalen-1-ylmethoxy)-6-(naphthalen-2-ylmethoxy)oxan-3-ol is COC[C@H]1OC(OCc2ccc3ccccc3c2)[C@H](NCCN)C(OCc2cccc3ccccc23)[C@@H]1O.
What is the InChIKey of (2R,3S,5R)-5-(2-aminoethylamino)-2-(methoxymethyl)-4-(naphthalen-1-ylmethoxy)-6-(naphthalen-2-ylmethoxy)oxan-3-ol?
The InChIKey is JZSIKYNJUZUNNX-KOBWGQNTSA-N. The full InChI is InChI=1S/C31H36N2O5/c1-35-20-27-29(34)30(36-19-25-11-6-10-23-8-4-5-12-26(23)25)28(33-16-15-32)31(38-27)37-18-21-13-14-22-7-2-3-9-24(22)17-21/h2-14,17,27-31,33-34H,15-16,18-20,32H2,1H3/t27-,28-,29-,30?,31?/m1/s1.
What are the key properties of (2R,3S,5R)-5-(2-aminoethylamino)-2-(methoxymethyl)-4-(naphthalen-1-ylmethoxy)-6-(naphthalen-2-ylmethoxy)oxan-3-ol?
(2R,3S,5R)-5-(2-aminoethylamino)-2-(methoxymethyl)-4-(naphthalen-1-ylmethoxy)-6-(naphthalen-2-ylmethoxy)oxan-3-ol has a molecular weight of 516.64 g/mol, XLogP of 3.74, 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)-4-(naphthalen-1-ylmethoxy)-6-(naphthalen-2-ylmethoxy)oxan-3-ol is sourced from PubChem (CID 52948577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).