3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C39H51ClN8O6 — CID 58100093

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 58100093) has the molecular formula C39H51ClN8O6 and a molecular weight of 763.34 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 58100093
• Molecular Formula: C39H51ClN8O6
• Molecular Weight: 763.34 g/mol
• Exact Mass: 762.36
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: CCc1cc([C@@H](O)CN(CCCCc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)C[C@H](O)c2ccc(O)c(CO)c2)ccc1O
• InChI: InChI=1S/C39H51ClN8O6/c1-2-26-19-27(13-15-30(26)50)32(52)21-48(22-33(53)28-14-16-31(51)29(20-28)23-49)18-6-4-8-25-11-9-24(10-12-25)7-3-5-17-44-39(43)47-38(54)34-36(41)46-37(42)35(40)45-34/h9-16,19-20,32-33,49-53H,2-8,17-18,21-23H2,1H3,(H4,41,42,46)(H3,43,44,47,54)/t32-,33-/m0/s1
• InChIKey: KJCGKTNCDTYZAM-LQJZCPKCSA-N
• XLogP: 3.92
• TPSA: 249.69 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.34
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	9
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 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 58100093) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is CCc1cc([C@@H](O)CN(CCCCc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)C[C@H](O)c2ccc(O)c(CO)c2)ccc1O.

What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The InChIKey is KJCGKTNCDTYZAM-LQJZCPKCSA-N. The full InChI is InChI=1S/C39H51ClN8O6/c1-2-26-19-27(13-15-30(26)50)32(52)21-48(22-33(53)28-14-16-31(51)29(20-28)23-49)18-6-4-8-25-11-9-24(10-12-25)7-3-5-17-44-39(43)47-38(54)34-36(41)46-37(42)35(40)45-34/h9-16,19-20,32-33,49-53H,2-8,17-18,21-23H2,1H3,(H4,41,42,46)(H3,43,44,47,54)/t32-,33-/m0/s1.

What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 763.34 g/mol, XLogP of 3.92, 19 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[[(2R)-2-(3-ethyl-4-hydroxyphenyl)-2-hydroxyethyl]-[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 58100093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).