1-[(2S,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-di(nonoxy)oxan-2-yl]oxy-3-(3-hydroxypropylamino)propan-2-ol

C30H63N3O6 — CID 134135369

IUPAC1-[(2S,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-di(nonoxy)oxan-2-yl]oxy-3-(3-hydroxypropylamino)propan-2-ol
SMILESCCCCCCCCCO[C@@H]1[C@@H](N)[C@@H](OCC(O)CNCCCO)O[C@H](CN)[C@H]1OCCCCCCCCC
InChIInChI=1S/C30H63N3O6/c1-3-5-7-9-11-13-15-20-36-28-26(22-31)39-30(38-24-25(35)23-33-18-17-19-34)27(32)29(28)37-21-16-14-12-10-8-6-4-2/h25-30,33-35H,3-24,31-32H2,1-2H3/t25?,26-,27-,28-,29-,30+/m1/s1
InChIKeyHVKHLSVYTWRGQR-RRMDDZSCSA-N
MW561.85 g/mol
LogP3.62
Rot. Bonds27

About 1-[(2S,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-di(nonoxy)oxan-2-yl]oxy-3-(3-hydroxypropylamino)propan-2-ol

1-[(2S,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-di(nonoxy)oxan-2-yl]oxy-3-(3-hydroxypropylamino)propan-2-ol (PubChem CID 134135369) has the molecular formula C30H63N3O6 and a molecular weight of 561.85 g/mol. Its IUPAC name is 1-[(2S,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-di(nonoxy)oxan-2-yl]oxy-3-(3-hydroxypropylamino)propan-2-ol.

Molecular Properties

Compound Name1-[(2S,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-di(nonoxy)oxan-2-yl]oxy-3-(3-hydroxypropylamino)propan-2-ol
PubChem CID134135369
Molecular FormulaC30H63N3O6
Molecular Weight561.85 g/mol
Exact Mass561.47
IUPAC Name1-[(2S,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-di(nonoxy)oxan-2-yl]oxy-3-(3-hydroxypropylamino)propan-2-ol
SMILESCCCCCCCCCO[C@@H]1[C@@H](N)[C@@H](OCC(O)CNCCCO)O[C@H](CN)[C@H]1OCCCCCCCCC
InChIInChI=1S/C30H63N3O6/c1-3-5-7-9-11-13-15-20-36-28-26(22-31)39-30(38-24-25(35)23-33-18-17-19-34)27(32)29(28)37-21-16-14-12-10-8-6-4-2/h25-30,33-35H,3-24,31-32H2,1-2H3/t25?,26-,27-,28-,29-,30+/m1/s1
InChIKeyHVKHLSVYTWRGQR-RRMDDZSCSA-N
XLogP3.62
TPSA141.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.85
LogP ≤ 53.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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 1-[(2S,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-di(nonoxy)oxan-2-yl]oxy-3-(3-hydroxypropylamino)propan-2-ol?
The IUPAC name of 1-[(2S,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-di(nonoxy)oxan-2-yl]oxy-3-(3-hydroxypropylamino)propan-2-ol (CID 134135369) is 1-[(2S,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-di(nonoxy)oxan-2-yl]oxy-3-(3-hydroxypropylamino)propan-2-ol.
What is the SMILES notation for 1-[(2S,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-di(nonoxy)oxan-2-yl]oxy-3-(3-hydroxypropylamino)propan-2-ol?
The canonical SMILES for 1-[(2S,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-di(nonoxy)oxan-2-yl]oxy-3-(3-hydroxypropylamino)propan-2-ol is CCCCCCCCCO[C@@H]1[C@@H](N)[C@@H](OCC(O)CNCCCO)O[C@H](CN)[C@H]1OCCCCCCCCC.
What is the InChIKey of 1-[(2S,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-di(nonoxy)oxan-2-yl]oxy-3-(3-hydroxypropylamino)propan-2-ol?
The InChIKey is HVKHLSVYTWRGQR-RRMDDZSCSA-N. The full InChI is InChI=1S/C30H63N3O6/c1-3-5-7-9-11-13-15-20-36-28-26(22-31)39-30(38-24-25(35)23-33-18-17-19-34)27(32)29(28)37-21-16-14-12-10-8-6-4-2/h25-30,33-35H,3-24,31-32H2,1-2H3/t25?,26-,27-,28-,29-,30+/m1/s1.
What are the key properties of 1-[(2S,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-di(nonoxy)oxan-2-yl]oxy-3-(3-hydroxypropylamino)propan-2-ol?
1-[(2S,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-di(nonoxy)oxan-2-yl]oxy-3-(3-hydroxypropylamino)propan-2-ol has a molecular weight of 561.85 g/mol, XLogP of 3.62, 27 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-di(nonoxy)oxan-2-yl]oxy-3-(3-hydroxypropylamino)propan-2-ol is sourced from PubChem (CID 134135369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).