(2R)-2-amino-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoic acid

C26H42N6O6 — CID 71561780

About (2R)-2-amino-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoic acid

(2R)-2-amino-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoic acid (PubChem CID 71561780) has the molecular formula C26H42N6O6 and a molecular weight of 534.66 g/mol. Its IUPAC name is (2R)-2-amino-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoic acid
• PubChem CID: 71561780
• Molecular Formula: C26H42N6O6
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.32
• IUPAC Name: (2R)-2-amino-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoic acid
• SMILES: CC(C)(C)OC(=O)Cn1ccnc1CN(CCCC[C@@H](N)C(=O)O)Cc1nccn1CC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H42N6O6/c1-25(2,3)37-22(33)17-31-13-10-28-20(31)15-30(12-8-7-9-19(27)24(35)36)16-21-29-11-14-32(21)18-23(34)38-26(4,5)6/h10-11,13-14,19H,7-9,12,15-18,27H2,1-6H3,(H,35,36)/t19-/m1/s1
• InChIKey: WPQJDODARUANOW-LJQANCHMSA-N
• XLogP: 2.35
• TPSA: 154.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoic acid?

The IUPAC name of (2R)-2-amino-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoic acid (CID 71561780) is (2R)-2-amino-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoic acid.

What is the SMILES notation for (2R)-2-amino-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoic acid?

The canonical SMILES for (2R)-2-amino-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoic acid is CC(C)(C)OC(=O)Cn1ccnc1CN(CCCC[C@@H](N)C(=O)O)Cc1nccn1CC(=O)OC(C)(C)C.

What is the InChIKey of (2R)-2-amino-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoic acid?

The InChIKey is WPQJDODARUANOW-LJQANCHMSA-N. The full InChI is InChI=1S/C26H42N6O6/c1-25(2,3)37-22(33)17-31-13-10-28-20(31)15-30(12-8-7-9-19(27)24(35)36)16-21-29-11-14-32(21)18-23(34)38-26(4,5)6/h10-11,13-14,19H,7-9,12,15-18,27H2,1-6H3,(H,35,36)/t19-/m1/s1.

What are the key properties of (2R)-2-amino-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoic acid?

(2R)-2-amino-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoic acid has a molecular weight of 534.66 g/mol, XLogP of 2.35, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-6-[bis[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]hexanoic acid is sourced from PubChem (CID 71561780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).