dimethyl 3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethylamino]pentanedioate

C25H35ClN8O6 — CID 15940217

About dimethyl 3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethylamino]pentanedioate

dimethyl 3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethylamino]pentanedioate (PubChem CID 15940217) has the molecular formula C25H35ClN8O6 and a molecular weight of 579.06 g/mol. Its IUPAC name is dimethyl 3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethylamino]pentanedioate.

Molecular Properties

• Compound Name: dimethyl 3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethylamino]pentanedioate
• PubChem CID: 15940217
• Molecular Formula: C25H35ClN8O6
• Molecular Weight: 579.06 g/mol
• Exact Mass: 578.24
• IUPAC Name: dimethyl 3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethylamino]pentanedioate
• SMILES: COC(=O)CC(CC(=O)OC)NCCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
• InChI: InChI=1S/C25H35ClN8O6/c1-38-18(35)13-16(14-19(36)39-2)30-11-12-40-17-8-6-15(7-9-17)5-3-4-10-31-25(29)34-24(37)20-22(27)33-23(28)21(26)32-20/h6-9,16,30H,3-5,10-14H2,1-2H3,(H4,27,28,33)(H3,29,31,34,37)
• InChIKey: HCPKOHDMCMYTJA-UHFFFAOYSA-N
• XLogP: 0.82
• TPSA: 219.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.06
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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 dimethyl 3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethylamino]pentanedioate?

The IUPAC name of dimethyl 3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethylamino]pentanedioate (CID 15940217) is dimethyl 3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethylamino]pentanedioate.

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

The canonical SMILES for dimethyl 3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethylamino]pentanedioate is COC(=O)CC(CC(=O)OC)NCCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.

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

The InChIKey is HCPKOHDMCMYTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN8O6/c1-38-18(35)13-16(14-19(36)39-2)30-11-12-40-17-8-6-15(7-9-17)5-3-4-10-31-25(29)34-24(37)20-22(27)33-23(28)21(26)32-20/h6-9,16,30H,3-5,10-14H2,1-2H3,(H4,27,28,33)(H3,29,31,34,37).

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

dimethyl 3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethylamino]pentanedioate has a molecular weight of 579.06 g/mol, XLogP of 0.82, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethylamino]pentanedioate is sourced from PubChem (CID 15940217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).