3,5-diamino-N-[2-[[[4-[2-[hexyl(2,3,4,5-tetrahydroxypentyl)amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide

C37H56N8O6 — CID 123256751

About 3,5-diamino-N-[2-[[[4-[2-[hexyl(2,3,4,5-tetrahydroxypentyl)amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide

3,5-diamino-N-[2-[[[4-[2-[hexyl(2,3,4,5-tetrahydroxypentyl)amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide (PubChem CID 123256751) has the molecular formula C37H56N8O6 and a molecular weight of 708.91 g/mol. Its IUPAC name is 3,5-diamino-N-[2-[[[4-[2-[hexyl(2,3,4,5-tetrahydroxypentyl)amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[2-[[[4-[2-[hexyl(2,3,4,5-tetrahydroxypentyl)amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide
• PubChem CID: 123256751
• Molecular Formula: C37H56N8O6
• Molecular Weight: 708.91 g/mol
• Exact Mass: 708.43
• IUPAC Name: 3,5-diamino-N-[2-[[[4-[2-[hexyl(2,3,4,5-tetrahydroxypentyl)amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide
• SMILES: CCCCCCN(CCNC(=O)c1ccc(CNCC(CNC(=O)c2ncc(N)nc2N)Cc2ccccc2C)cc1)CC(O)C(O)C(O)CO
• InChI: InChI=1S/C37H56N8O6/c1-3-4-5-8-16-45(23-30(47)34(49)31(48)24-46)17-15-41-36(50)28-13-11-26(12-14-28)19-40-20-27(18-29-10-7-6-9-25(29)2)21-43-37(51)33-35(39)44-32(38)22-42-33/h6-7,9-14,22,27,30-31,34,40,46-49H,3-5,8,15-21,23-24H2,1-2H3,(H,41,50)(H,43,51)(H4,38,39,44)
• InChIKey: XNWUXNRWIVHFBL-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 232.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.91
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[2-[[[4-[2-[hexyl(2,3,4,5-tetrahydroxypentyl)amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-N-[2-[[[4-[2-[hexyl(2,3,4,5-tetrahydroxypentyl)amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide (CID 123256751) is 3,5-diamino-N-[2-[[[4-[2-[hexyl(2,3,4,5-tetrahydroxypentyl)amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-N-[2-[[[4-[2-[hexyl(2,3,4,5-tetrahydroxypentyl)amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-N-[2-[[[4-[2-[hexyl(2,3,4,5-tetrahydroxypentyl)amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide is CCCCCCN(CCNC(=O)c1ccc(CNCC(CNC(=O)c2ncc(N)nc2N)Cc2ccccc2C)cc1)CC(O)C(O)C(O)CO.

What is the InChIKey of 3,5-diamino-N-[2-[[[4-[2-[hexyl(2,3,4,5-tetrahydroxypentyl)amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide?

The InChIKey is XNWUXNRWIVHFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56N8O6/c1-3-4-5-8-16-45(23-30(47)34(49)31(48)24-46)17-15-41-36(50)28-13-11-26(12-14-28)19-40-20-27(18-29-10-7-6-9-25(29)2)21-43-37(51)33-35(39)44-32(38)22-42-33/h6-7,9-14,22,27,30-31,34,40,46-49H,3-5,8,15-21,23-24H2,1-2H3,(H,41,50)(H,43,51)(H4,38,39,44).

What are the key properties of 3,5-diamino-N-[2-[[[4-[2-[hexyl(2,3,4,5-tetrahydroxypentyl)amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide?

3,5-diamino-N-[2-[[[4-[2-[hexyl(2,3,4,5-tetrahydroxypentyl)amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide has a molecular weight of 708.91 g/mol, XLogP of 1.02, 23 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[2-[[[4-[2-[hexyl(2,3,4,5-tetrahydroxypentyl)amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide is sourced from PubChem (CID 123256751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).