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

C29H61N3O6 — CID 134152154

IUPAC1-[(2S,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-di(nonoxy)oxan-2-yl]oxy-3-(2-hydroxyethylamino)propan-2-ol
SMILESCCCCCCCCCO[C@@H]1[C@@H](N)[C@@H](OCC(O)CNCCO)O[C@H](CN)[C@H]1OCCCCCCCCC
InChIInChI=1S/C29H61N3O6/c1-3-5-7-9-11-13-15-19-35-27-25(21-30)38-29(37-23-24(34)22-32-17-18-33)26(31)28(27)36-20-16-14-12-10-8-6-4-2/h24-29,32-34H,3-23,30-31H2,1-2H3/t24?,25-,26-,27-,28-,29+/m1/s1
InChIKeyKCVRFYFBQCKUJI-GMNMZGTKSA-N
MW547.82 g/mol
LogP3.23
Rot. Bonds26

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

1-[(2S,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-di(nonoxy)oxan-2-yl]oxy-3-(2-hydroxyethylamino)propan-2-ol (PubChem CID 134152154) has the molecular formula C29H61N3O6 and a molecular weight of 547.82 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-(2-hydroxyethylamino)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-(2-hydroxyethylamino)propan-2-ol
PubChem CID134152154
Molecular FormulaC29H61N3O6
Molecular Weight547.82 g/mol
Exact Mass547.46
IUPAC Name1-[(2S,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-di(nonoxy)oxan-2-yl]oxy-3-(2-hydroxyethylamino)propan-2-ol
SMILESCCCCCCCCCO[C@@H]1[C@@H](N)[C@@H](OCC(O)CNCCO)O[C@H](CN)[C@H]1OCCCCCCCCC
InChIInChI=1S/C29H61N3O6/c1-3-5-7-9-11-13-15-19-35-27-25(21-30)38-29(37-23-24(34)22-32-17-18-33)26(31)28(27)36-20-16-14-12-10-8-6-4-2/h24-29,32-34H,3-23,30-31H2,1-2H3/t24?,25-,26-,27-,28-,29+/m1/s1
InChIKeyKCVRFYFBQCKUJI-GMNMZGTKSA-N
XLogP3.23
TPSA141.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.82
LogP ≤ 53.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(2-hydroxyethylamino)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-(2-hydroxyethylamino)propan-2-ol (CID 134152154) is 1-[(2S,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-di(nonoxy)oxan-2-yl]oxy-3-(2-hydroxyethylamino)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-(2-hydroxyethylamino)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-(2-hydroxyethylamino)propan-2-ol is CCCCCCCCCO[C@@H]1[C@@H](N)[C@@H](OCC(O)CNCCO)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-(2-hydroxyethylamino)propan-2-ol?
The InChIKey is KCVRFYFBQCKUJI-GMNMZGTKSA-N. The full InChI is InChI=1S/C29H61N3O6/c1-3-5-7-9-11-13-15-19-35-27-25(21-30)38-29(37-23-24(34)22-32-17-18-33)26(31)28(27)36-20-16-14-12-10-8-6-4-2/h24-29,32-34H,3-23,30-31H2,1-2H3/t24?,25-,26-,27-,28-,29+/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-(2-hydroxyethylamino)propan-2-ol?
1-[(2S,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4,5-di(nonoxy)oxan-2-yl]oxy-3-(2-hydroxyethylamino)propan-2-ol has a molecular weight of 547.82 g/mol, XLogP of 3.23, 26 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-(2-hydroxyethylamino)propan-2-ol is sourced from PubChem (CID 134152154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).