(1S,2R)-3-amino-1-[2-[(1S,2R)-3-amino-2-hydroxy-1-[3-[(1-hydroxycyclopentyl)methoxy]phenyl]propoxy]-5-(2-hydroxy-2-propylpentoxy)phenyl]propane-1,2-diol

C32H50N2O8 — CID 126619587

About (1S,2R)-3-amino-1-[2-[(1S,2R)-3-amino-2-hydroxy-1-[3-[(1-hydroxycyclopentyl)methoxy]phenyl]propoxy]-5-(2-hydroxy-2-propylpentoxy)phenyl]propane-1,2-diol

(1S,2R)-3-amino-1-[2-[(1S,2R)-3-amino-2-hydroxy-1-[3-[(1-hydroxycyclopentyl)methoxy]phenyl]propoxy]-5-(2-hydroxy-2-propylpentoxy)phenyl]propane-1,2-diol (PubChem CID 126619587) has the molecular formula C32H50N2O8 and a molecular weight of 590.76 g/mol. Its IUPAC name is (1S,2R)-3-amino-1-[2-[(1S,2R)-3-amino-2-hydroxy-1-[3-[(1-hydroxycyclopentyl)methoxy]phenyl]propoxy]-5-(2-hydroxy-2-propylpentoxy)phenyl]propane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2R)-3-amino-1-[2-[(1S,2R)-3-amino-2-hydroxy-1-[3-[(1-hydroxycyclopentyl)methoxy]phenyl]propoxy]-5-(2-hydroxy-2-propylpentoxy)phenyl]propane-1,2-diol
• PubChem CID: 126619587
• Molecular Formula: C32H50N2O8
• Molecular Weight: 590.76 g/mol
• Exact Mass: 590.36
• IUPAC Name: (1S,2R)-3-amino-1-[2-[(1S,2R)-3-amino-2-hydroxy-1-[3-[(1-hydroxycyclopentyl)methoxy]phenyl]propoxy]-5-(2-hydroxy-2-propylpentoxy)phenyl]propane-1,2-diol
• SMILES: CCCC(O)(CCC)COc1ccc(O[C@@H](c2cccc(OCC3(O)CCCC3)c2)[C@H](O)CN)c([C@H](O)[C@H](O)CN)c1
• InChI: InChI=1S/C32H50N2O8/c1-3-12-31(38,13-4-2)20-41-24-10-11-28(25(17-24)29(37)26(35)18-33)42-30(27(36)19-34)22-8-7-9-23(16-22)40-21-32(39)14-5-6-15-32/h7-11,16-17,26-27,29-30,35-39H,3-6,12-15,18-21,33-34H2,1-2H3/t26-,27-,29+,30+/m1/s1
• InChIKey: DZUDDPONYAFOTD-BETQZWDCSA-N
• XLogP: 2.87
• TPSA: 180.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.76
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-3-amino-1-[2-[(1S,2R)-3-amino-2-hydroxy-1-[3-[(1-hydroxycyclopentyl)methoxy]phenyl]propoxy]-5-(2-hydroxy-2-propylpentoxy)phenyl]propane-1,2-diol?

The IUPAC name of (1S,2R)-3-amino-1-[2-[(1S,2R)-3-amino-2-hydroxy-1-[3-[(1-hydroxycyclopentyl)methoxy]phenyl]propoxy]-5-(2-hydroxy-2-propylpentoxy)phenyl]propane-1,2-diol (CID 126619587) is (1S,2R)-3-amino-1-[2-[(1S,2R)-3-amino-2-hydroxy-1-[3-[(1-hydroxycyclopentyl)methoxy]phenyl]propoxy]-5-(2-hydroxy-2-propylpentoxy)phenyl]propane-1,2-diol.

What is the SMILES notation for (1S,2R)-3-amino-1-[2-[(1S,2R)-3-amino-2-hydroxy-1-[3-[(1-hydroxycyclopentyl)methoxy]phenyl]propoxy]-5-(2-hydroxy-2-propylpentoxy)phenyl]propane-1,2-diol?

The canonical SMILES for (1S,2R)-3-amino-1-[2-[(1S,2R)-3-amino-2-hydroxy-1-[3-[(1-hydroxycyclopentyl)methoxy]phenyl]propoxy]-5-(2-hydroxy-2-propylpentoxy)phenyl]propane-1,2-diol is CCCC(O)(CCC)COc1ccc(O[C@@H](c2cccc(OCC3(O)CCCC3)c2)[C@H](O)CN)c([C@H](O)[C@H](O)CN)c1.

What is the InChIKey of (1S,2R)-3-amino-1-[2-[(1S,2R)-3-amino-2-hydroxy-1-[3-[(1-hydroxycyclopentyl)methoxy]phenyl]propoxy]-5-(2-hydroxy-2-propylpentoxy)phenyl]propane-1,2-diol?

The InChIKey is DZUDDPONYAFOTD-BETQZWDCSA-N. The full InChI is InChI=1S/C32H50N2O8/c1-3-12-31(38,13-4-2)20-41-24-10-11-28(25(17-24)29(37)26(35)18-33)42-30(27(36)19-34)22-8-7-9-23(16-22)40-21-32(39)14-5-6-15-32/h7-11,16-17,26-27,29-30,35-39H,3-6,12-15,18-21,33-34H2,1-2H3/t26-,27-,29+,30+/m1/s1.

What are the key properties of (1S,2R)-3-amino-1-[2-[(1S,2R)-3-amino-2-hydroxy-1-[3-[(1-hydroxycyclopentyl)methoxy]phenyl]propoxy]-5-(2-hydroxy-2-propylpentoxy)phenyl]propane-1,2-diol?

(1S,2R)-3-amino-1-[2-[(1S,2R)-3-amino-2-hydroxy-1-[3-[(1-hydroxycyclopentyl)methoxy]phenyl]propoxy]-5-(2-hydroxy-2-propylpentoxy)phenyl]propane-1,2-diol has a molecular weight of 590.76 g/mol, XLogP of 2.87, 18 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R)-3-amino-1-[2-[(1S,2R)-3-amino-2-hydroxy-1-[3-[(1-hydroxycyclopentyl)methoxy]phenyl]propoxy]-5-(2-hydroxy-2-propylpentoxy)phenyl]propane-1,2-diol is sourced from PubChem (CID 126619587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).