2-[3-[2-hydroxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-2-methylpropanamide

C26H35N5O5 — CID 70996761

About 2-[3-[2-hydroxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-2-methylpropanamide

2-[3-[2-hydroxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-2-methylpropanamide (PubChem CID 70996761) has the molecular formula C26H35N5O5 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-[3-[2-hydroxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[3-[2-hydroxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-2-methylpropanamide
• PubChem CID: 70996761
• Molecular Formula: C26H35N5O5
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.26
• IUPAC Name: 2-[3-[2-hydroxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-2-methylpropanamide
• SMILES: CC(C)(NCCCOc1cc(CNc2nc3ccccc3n2[C@H]2CC[C@@H](CO)O2)ccc1O)C(N)=O
• InChI: InChI=1S/C26H35N5O5/c1-26(2,24(27)34)29-12-5-13-35-22-14-17(8-10-21(22)33)15-28-25-30-19-6-3-4-7-20(19)31(25)23-11-9-18(16-32)36-23/h3-4,6-8,10,14,18,23,29,32-33H,5,9,11-13,15-16H2,1-2H3,(H2,27,34)(H,28,30)/t18-,23+/m0/s1
• InChIKey: QFUFHOYSDBRUPG-FDDCHVKYSA-N
• XLogP: 2.65
• TPSA: 143.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-hydroxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-2-methylpropanamide?

The IUPAC name of 2-[3-[2-hydroxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-2-methylpropanamide (CID 70996761) is 2-[3-[2-hydroxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-2-methylpropanamide.

What is the SMILES notation for 2-[3-[2-hydroxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-2-methylpropanamide?

The canonical SMILES for 2-[3-[2-hydroxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-2-methylpropanamide is CC(C)(NCCCOc1cc(CNc2nc3ccccc3n2[C@H]2CC[C@@H](CO)O2)ccc1O)C(N)=O.

What is the InChIKey of 2-[3-[2-hydroxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-2-methylpropanamide?

The InChIKey is QFUFHOYSDBRUPG-FDDCHVKYSA-N. The full InChI is InChI=1S/C26H35N5O5/c1-26(2,24(27)34)29-12-5-13-35-22-14-17(8-10-21(22)33)15-28-25-30-19-6-3-4-7-20(19)31(25)23-11-9-18(16-32)36-23/h3-4,6-8,10,14,18,23,29,32-33H,5,9,11-13,15-16H2,1-2H3,(H2,27,34)(H,28,30)/t18-,23+/m0/s1.

What are the key properties of 2-[3-[2-hydroxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-2-methylpropanamide?

2-[3-[2-hydroxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-2-methylpropanamide has a molecular weight of 497.60 g/mol, XLogP of 2.65, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-hydroxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-2-methylpropanamide is sourced from PubChem (CID 70996761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).