3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[2-[5,6-dihydroxyhexyl(3-phenylpropyl)amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C42H56ClN9O4 — CID 169109866

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[2-[5,6-dihydroxyhexyl(3-phenylpropyl)amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[2-[5,6-dihydroxyhexyl(3-phenylpropyl)amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 169109866) has the molecular formula C42H56ClN9O4 and a molecular weight of 786.42 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[2-[5,6-dihydroxyhexyl(3-phenylpropyl)amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[2-[5,6-dihydroxyhexyl(3-phenylpropyl)amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 169109866
• Molecular Formula: C42H56ClN9O4
• Molecular Weight: 786.42 g/mol
• Exact Mass: 785.41
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[2-[5,6-dihydroxyhexyl(3-phenylpropyl)amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: N/C(=N\CCCCc1ccc(-c2ccc(CCC(=O)NCCN(CCCCC(O)CO)CCCc3ccccc3)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C42H56ClN9O4/c43-38-40(45)50-39(44)37(49-38)41(56)51-42(46)48-24-6-4-11-31-14-19-33(20-15-31)34-21-16-32(17-22-34)18-23-36(55)47-25-28-52(26-7-5-13-35(54)29-53)27-8-12-30-9-2-1-3-10-30/h1-3,9-10,14-17,19-22,35,53-54H,4-8,11-13,18,23-29H2,(H,47,55)(H4,44,45,50)(H3,46,48,51,56)
• InChIKey: WUXWHSBZCLKEBE-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 218.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.42
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	7
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 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[2-[5,6-dihydroxyhexyl(3-phenylpropyl)amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[2-[5,6-dihydroxyhexyl(3-phenylpropyl)amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 169109866) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[2-[5,6-dihydroxyhexyl(3-phenylpropyl)amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[2-[5,6-dihydroxyhexyl(3-phenylpropyl)amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[2-[5,6-dihydroxyhexyl(3-phenylpropyl)amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CCCCc1ccc(-c2ccc(CCC(=O)NCCN(CCCCC(O)CO)CCCc3ccccc3)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[2-[5,6-dihydroxyhexyl(3-phenylpropyl)amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The InChIKey is WUXWHSBZCLKEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56ClN9O4/c43-38-40(45)50-39(44)37(49-38)41(56)51-42(46)48-24-6-4-11-31-14-19-33(20-15-31)34-21-16-32(17-22-34)18-23-36(55)47-25-28-52(26-7-5-13-35(54)29-53)27-8-12-30-9-2-1-3-10-30/h1-3,9-10,14-17,19-22,35,53-54H,4-8,11-13,18,23-29H2,(H,47,55)(H4,44,45,50)(H3,46,48,51,56).

What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[2-[5,6-dihydroxyhexyl(3-phenylpropyl)amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[2-[5,6-dihydroxyhexyl(3-phenylpropyl)amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 786.42 g/mol, XLogP of 4.54, 23 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[2-[5,6-dihydroxyhexyl(3-phenylpropyl)amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 169109866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).