methyl 2-amino-4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]butanoate

C21H29ClN8O4 — CID 11598404

About methyl 2-amino-4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]butanoate

methyl 2-amino-4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]butanoate (PubChem CID 11598404) has the molecular formula C21H29ClN8O4 and a molecular weight of 492.97 g/mol. Its IUPAC name is methyl 2-amino-4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]butanoate.

Molecular Properties

• Compound Name: methyl 2-amino-4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]butanoate
• PubChem CID: 11598404
• Molecular Formula: C21H29ClN8O4
• Molecular Weight: 492.97 g/mol
• Exact Mass: 492.20
• IUPAC Name: methyl 2-amino-4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]butanoate
• SMILES: COC(=O)C(N)CCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
• InChI: InChI=1S/C21H29ClN8O4/c1-33-20(32)14(23)9-11-34-13-7-5-12(6-8-13)4-2-3-10-27-21(26)30-19(31)15-17(24)29-18(25)16(22)28-15/h5-8,14H,2-4,9-11,23H2,1H3,(H4,24,25,29)(H3,26,27,30,31)
• InChIKey: VCJIFICIEQKNOE-UHFFFAOYSA-N
• XLogP: 0.63
• TPSA: 206.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.97
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]butanoate?

The IUPAC name of methyl 2-amino-4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]butanoate (CID 11598404) is methyl 2-amino-4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]butanoate.

What is the SMILES notation for methyl 2-amino-4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]butanoate?

The canonical SMILES for methyl 2-amino-4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]butanoate is COC(=O)C(N)CCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.

What is the InChIKey of methyl 2-amino-4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]butanoate?

The InChIKey is VCJIFICIEQKNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN8O4/c1-33-20(32)14(23)9-11-34-13-7-5-12(6-8-13)4-2-3-10-27-21(26)30-19(31)15-17(24)29-18(25)16(22)28-15/h5-8,14H,2-4,9-11,23H2,1H3,(H4,24,25,29)(H3,26,27,30,31).

What are the key properties of methyl 2-amino-4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]butanoate?

methyl 2-amino-4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]butanoate has a molecular weight of 492.97 g/mol, XLogP of 0.63, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-amino-4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]butanoate is sourced from PubChem (CID 11598404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).