2-amino-N'-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]propanediamide

C28H42N4O6 — CID 142276549

About 2-amino-N'-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]propanediamide

2-amino-N'-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]propanediamide (PubChem CID 142276549) has the molecular formula C28H42N4O6 and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-amino-N'-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]propanediamide.

Molecular Properties

• Compound Name: 2-amino-N'-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]propanediamide
• PubChem CID: 142276549
• Molecular Formula: C28H42N4O6
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.31
• IUPAC Name: 2-amino-N'-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]propanediamide
• SMILES: NC(=O)C(N)C(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
• InChI: InChI=1S/C28H42N4O6/c29-26(27(30)36)28(37)32-23-10-7-9-20(16-23)8-3-6-15-38-14-5-2-1-4-13-31-18-25(35)21-11-12-24(34)22(17-21)19-33/h7,9-12,16-17,25-26,31,33-35H,1-6,8,13-15,18-19,29H2,(H2,30,36)(H,32,37)/t25-,26?/m0/s1
• InChIKey: YGYHUYNOBLIBID-PMCHYTPCSA-N
• XLogP: 1.86
• TPSA: 180.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N'-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]propanediamide?

The IUPAC name of 2-amino-N'-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]propanediamide (CID 142276549) is 2-amino-N'-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]propanediamide.

What is the SMILES notation for 2-amino-N'-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]propanediamide?

The canonical SMILES for 2-amino-N'-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]propanediamide is NC(=O)C(N)C(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1.

What is the InChIKey of 2-amino-N'-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]propanediamide?

The InChIKey is YGYHUYNOBLIBID-PMCHYTPCSA-N. The full InChI is InChI=1S/C28H42N4O6/c29-26(27(30)36)28(37)32-23-10-7-9-20(16-23)8-3-6-15-38-14-5-2-1-4-13-31-18-25(35)21-11-12-24(34)22(17-21)19-33/h7,9-12,16-17,25-26,31,33-35H,1-6,8,13-15,18-19,29H2,(H2,30,36)(H,32,37)/t25-,26?/m0/s1.

What are the key properties of 2-amino-N'-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]propanediamide?

2-amino-N'-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]propanediamide has a molecular weight of 530.67 g/mol, XLogP of 1.86, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N'-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]propanediamide is sourced from PubChem (CID 142276549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).