3,5-diamino-N-[N'-[4-[4-[2-[4-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C42H58Cl2N18O6 — CID 121385471

About 3,5-diamino-N-[N'-[4-[4-[2-[4-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[4-[4-[2-[4-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 121385471) has the molecular formula C42H58Cl2N18O6 and a molecular weight of 981.95 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-[2-[4-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[N'-[4-[4-[2-[4-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• PubChem CID: 121385471
• Molecular Formula: C42H58Cl2N18O6
• Molecular Weight: 981.95 g/mol
• Exact Mass: 980.42
• IUPAC Name: 3,5-diamino-N-[N'-[4-[4-[2-[4-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• SMILES: N/C(=N\CCCCc1ccc(OCCNC(=O)NCCCCNC(=O)NCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C42H58Cl2N18O6/c43-31-35(47)59-33(45)29(57-31)37(63)61-39(49)51-17-3-1-7-25-9-13-27(14-10-25)67-23-21-55-41(65)53-19-5-6-20-54-42(66)56-22-24-68-28-15-11-26(12-16-28)8-2-4-18-52-40(50)62-38(64)30-34(46)60-36(48)32(44)58-30/h9-16H,1-8,17-24H2,(H4,45,47,59)(H4,46,48,60)(H2,53,55,65)(H2,54,56,66)(H3,49,51,61,63)(H3,50,52,62,64)
• InChIKey: RHVSHOSZZCTIEI-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 391.32 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.95
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

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 3,5-diamino-N-[N'-[4-[4-[2-[4-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-N-[N'-[4-[4-[2-[4-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 121385471) is 3,5-diamino-N-[N'-[4-[4-[2-[4-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-[2-[4-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-[2-[4-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/C(=N\CCCCc1ccc(OCCNC(=O)NCCCCNC(=O)NCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of 3,5-diamino-N-[N'-[4-[4-[2-[4-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The InChIKey is RHVSHOSZZCTIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58Cl2N18O6/c43-31-35(47)59-33(45)29(57-31)37(63)61-39(49)51-17-3-1-7-25-9-13-27(14-10-25)67-23-21-55-41(65)53-19-5-6-20-54-42(66)56-22-24-68-28-15-11-26(12-16-28)8-2-4-18-52-40(50)62-38(64)30-34(46)60-36(48)32(44)58-30/h9-16H,1-8,17-24H2,(H4,45,47,59)(H4,46,48,60)(H2,53,55,65)(H2,54,56,66)(H3,49,51,61,63)(H3,50,52,62,64).

What are the key properties of 3,5-diamino-N-[N'-[4-[4-[2-[4-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

3,5-diamino-N-[N'-[4-[4-[2-[4-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 981.95 g/mol, XLogP of 1.87, 25 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[N'-[4-[4-[2-[4-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 121385471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).