2-[(2-methylpropan-2-yl)oxyamino]ethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate

C24H35ClN8O5 — CID 25026945

About 2-[(2-methylpropan-2-yl)oxyamino]ethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate

2-[(2-methylpropan-2-yl)oxyamino]ethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate (PubChem CID 25026945) has the molecular formula C24H35ClN8O5 and a molecular weight of 551.05 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxyamino]ethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate.

Molecular Properties

• Compound Name: 2-[(2-methylpropan-2-yl)oxyamino]ethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate
• PubChem CID: 25026945
• Molecular Formula: C24H35ClN8O5
• Molecular Weight: 551.05 g/mol
• Exact Mass: 550.24
• IUPAC Name: 2-[(2-methylpropan-2-yl)oxyamino]ethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate
• SMILES: CC(C)(C)ONCCOC(=O)COc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
• InChI: InChI=1S/C24H35ClN8O5/c1-24(2,3)38-30-12-13-36-17(34)14-37-16-9-7-15(8-10-16)6-4-5-11-29-23(28)33-22(35)18-20(26)32-21(27)19(25)31-18/h7-10,30H,4-6,11-14H2,1-3H3,(H4,26,27,32)(H3,28,29,33,35)
• InChIKey: LVEIQCIIMXLELS-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 202.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.05
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxyamino]ethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate?

The IUPAC name of 2-[(2-methylpropan-2-yl)oxyamino]ethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate (CID 25026945) is 2-[(2-methylpropan-2-yl)oxyamino]ethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate.

What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxyamino]ethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate?

The canonical SMILES for 2-[(2-methylpropan-2-yl)oxyamino]ethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate is CC(C)(C)ONCCOC(=O)COc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.

What is the InChIKey of 2-[(2-methylpropan-2-yl)oxyamino]ethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate?

The InChIKey is LVEIQCIIMXLELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35ClN8O5/c1-24(2,3)38-30-12-13-36-17(34)14-37-16-9-7-15(8-10-16)6-4-5-11-29-23(28)33-22(35)18-20(26)32-21(27)19(25)31-18/h7-10,30H,4-6,11-14H2,1-3H3,(H4,26,27,32)(H3,28,29,33,35).

What are the key properties of 2-[(2-methylpropan-2-yl)oxyamino]ethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate?

2-[(2-methylpropan-2-yl)oxyamino]ethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate has a molecular weight of 551.05 g/mol, XLogP of 1.60, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methylpropan-2-yl)oxyamino]ethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate is sourced from PubChem (CID 25026945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).