(2R,3S,5R)-5-(3-aminopropylamino)-4-[(4-chlorophenyl)methoxy]-2-(methoxymethyl)-6-(naphthalen-2-ylmethoxy)oxan-3-ol

C28H35ClN2O5 — CID 52948576

IUPAC(2R,3S,5R)-5-(3-aminopropylamino)-4-[(4-chlorophenyl)methoxy]-2-(methoxymethyl)-6-(naphthalen-2-ylmethoxy)oxan-3-ol
SMILESCOC[C@H]1OC(OCc2ccc3ccccc3c2)[C@H](NCCCN)C(OCc2ccc(Cl)cc2)[C@@H]1O
InChIInChI=1S/C28H35ClN2O5/c1-33-18-24-26(32)27(34-16-19-8-11-23(29)12-9-19)25(31-14-4-13-30)28(36-24)35-17-20-7-10-21-5-2-3-6-22(21)15-20/h2-3,5-12,15,24-28,31-32H,4,13-14,16-18,30H2,1H3/t24-,25-,26-,27?,28?/m1/s1
InChIKeyCIBCLOVNEMIEGJ-MGDIVGHDSA-N
MW515.05 g/mol
LogP3.63
Rot. Bonds12

About (2R,3S,5R)-5-(3-aminopropylamino)-4-[(4-chlorophenyl)methoxy]-2-(methoxymethyl)-6-(naphthalen-2-ylmethoxy)oxan-3-ol

(2R,3S,5R)-5-(3-aminopropylamino)-4-[(4-chlorophenyl)methoxy]-2-(methoxymethyl)-6-(naphthalen-2-ylmethoxy)oxan-3-ol (PubChem CID 52948576) has the molecular formula C28H35ClN2O5 and a molecular weight of 515.05 g/mol. Its IUPAC name is (2R,3S,5R)-5-(3-aminopropylamino)-4-[(4-chlorophenyl)methoxy]-2-(methoxymethyl)-6-(naphthalen-2-ylmethoxy)oxan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-(3-aminopropylamino)-4-[(4-chlorophenyl)methoxy]-2-(methoxymethyl)-6-(naphthalen-2-ylmethoxy)oxan-3-ol
PubChem CID52948576
Molecular FormulaC28H35ClN2O5
Molecular Weight515.05 g/mol
Exact Mass514.22
IUPAC Name(2R,3S,5R)-5-(3-aminopropylamino)-4-[(4-chlorophenyl)methoxy]-2-(methoxymethyl)-6-(naphthalen-2-ylmethoxy)oxan-3-ol
SMILESCOC[C@H]1OC(OCc2ccc3ccccc3c2)[C@H](NCCCN)C(OCc2ccc(Cl)cc2)[C@@H]1O
InChIInChI=1S/C28H35ClN2O5/c1-33-18-24-26(32)27(34-16-19-8-11-23(29)12-9-19)25(31-14-4-13-30)28(36-24)35-17-20-7-10-21-5-2-3-6-22(21)15-20/h2-3,5-12,15,24-28,31-32H,4,13-14,16-18,30H2,1H3/t24-,25-,26-,27?,28?/m1/s1
InChIKeyCIBCLOVNEMIEGJ-MGDIVGHDSA-N
XLogP3.63
TPSA95.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.05
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(3-aminopropylamino)-4-[(4-chlorophenyl)methoxy]-2-(methoxymethyl)-6-(naphthalen-2-ylmethoxy)oxan-3-ol?
The IUPAC name of (2R,3S,5R)-5-(3-aminopropylamino)-4-[(4-chlorophenyl)methoxy]-2-(methoxymethyl)-6-(naphthalen-2-ylmethoxy)oxan-3-ol (CID 52948576) is (2R,3S,5R)-5-(3-aminopropylamino)-4-[(4-chlorophenyl)methoxy]-2-(methoxymethyl)-6-(naphthalen-2-ylmethoxy)oxan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-(3-aminopropylamino)-4-[(4-chlorophenyl)methoxy]-2-(methoxymethyl)-6-(naphthalen-2-ylmethoxy)oxan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-(3-aminopropylamino)-4-[(4-chlorophenyl)methoxy]-2-(methoxymethyl)-6-(naphthalen-2-ylmethoxy)oxan-3-ol is COC[C@H]1OC(OCc2ccc3ccccc3c2)[C@H](NCCCN)C(OCc2ccc(Cl)cc2)[C@@H]1O.
What is the InChIKey of (2R,3S,5R)-5-(3-aminopropylamino)-4-[(4-chlorophenyl)methoxy]-2-(methoxymethyl)-6-(naphthalen-2-ylmethoxy)oxan-3-ol?
The InChIKey is CIBCLOVNEMIEGJ-MGDIVGHDSA-N. The full InChI is InChI=1S/C28H35ClN2O5/c1-33-18-24-26(32)27(34-16-19-8-11-23(29)12-9-19)25(31-14-4-13-30)28(36-24)35-17-20-7-10-21-5-2-3-6-22(21)15-20/h2-3,5-12,15,24-28,31-32H,4,13-14,16-18,30H2,1H3/t24-,25-,26-,27?,28?/m1/s1.
What are the key properties of (2R,3S,5R)-5-(3-aminopropylamino)-4-[(4-chlorophenyl)methoxy]-2-(methoxymethyl)-6-(naphthalen-2-ylmethoxy)oxan-3-ol?
(2R,3S,5R)-5-(3-aminopropylamino)-4-[(4-chlorophenyl)methoxy]-2-(methoxymethyl)-6-(naphthalen-2-ylmethoxy)oxan-3-ol has a molecular weight of 515.05 g/mol, XLogP of 3.63, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(3-aminopropylamino)-4-[(4-chlorophenyl)methoxy]-2-(methoxymethyl)-6-(naphthalen-2-ylmethoxy)oxan-3-ol is sourced from PubChem (CID 52948576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).