3-amino-6-chloro-5-methyl-N-[N'-[4-[4-[3-[2,3,4,5,6-pentahydroxyhexyl(3-phenylpropyl)amino]propyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C35H50ClN7O6 — CID 118148733

About 3-amino-6-chloro-5-methyl-N-[N'-[4-[4-[3-[2,3,4,5,6-pentahydroxyhexyl(3-phenylpropyl)amino]propyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3-amino-6-chloro-5-methyl-N-[N'-[4-[4-[3-[2,3,4,5,6-pentahydroxyhexyl(3-phenylpropyl)amino]propyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 118148733) has the molecular formula C35H50ClN7O6 and a molecular weight of 700.28 g/mol. Its IUPAC name is 3-amino-6-chloro-5-methyl-N-[N'-[4-[4-[3-[2,3,4,5,6-pentahydroxyhexyl(3-phenylpropyl)amino]propyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-chloro-5-methyl-N-[N'-[4-[4-[3-[2,3,4,5,6-pentahydroxyhexyl(3-phenylpropyl)amino]propyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 118148733
• Molecular Formula: C35H50ClN7O6
• Molecular Weight: 700.28 g/mol
• Exact Mass: 699.35
• IUPAC Name: 3-amino-6-chloro-5-methyl-N-[N'-[4-[4-[3-[2,3,4,5,6-pentahydroxyhexyl(3-phenylpropyl)amino]propyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: Cc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(CCCN(CCCc3ccccc3)CC(O)C(O)C(O)C(O)CO)cc2)nc1Cl
• InChI: InChI=1S/C35H50ClN7O6/c1-23-32(36)41-29(33(37)40-23)34(49)42-35(38)39-18-6-5-11-25-14-16-26(17-15-25)13-8-20-43(19-7-12-24-9-3-2-4-10-24)21-27(45)30(47)31(48)28(46)22-44/h2-4,9-10,14-17,27-28,30-31,44-48H,5-8,11-13,18-22H2,1H3,(H2,37,40)(H3,38,39,42,49)
• InChIKey: HDZCTWJKUPJLKE-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 223.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.28
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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-amino-6-chloro-5-methyl-N-[N'-[4-[4-[3-[2,3,4,5,6-pentahydroxyhexyl(3-phenylpropyl)amino]propyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3-amino-6-chloro-5-methyl-N-[N'-[4-[4-[3-[2,3,4,5,6-pentahydroxyhexyl(3-phenylpropyl)amino]propyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 118148733) is 3-amino-6-chloro-5-methyl-N-[N'-[4-[4-[3-[2,3,4,5,6-pentahydroxyhexyl(3-phenylpropyl)amino]propyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

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

The canonical SMILES for 3-amino-6-chloro-5-methyl-N-[N'-[4-[4-[3-[2,3,4,5,6-pentahydroxyhexyl(3-phenylpropyl)amino]propyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is Cc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(CCCN(CCCc3ccccc3)CC(O)C(O)C(O)C(O)CO)cc2)nc1Cl.

What is the InChIKey of 3-amino-6-chloro-5-methyl-N-[N'-[4-[4-[3-[2,3,4,5,6-pentahydroxyhexyl(3-phenylpropyl)amino]propyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The InChIKey is HDZCTWJKUPJLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50ClN7O6/c1-23-32(36)41-29(33(37)40-23)34(49)42-35(38)39-18-6-5-11-25-14-16-26(17-15-25)13-8-20-43(19-7-12-24-9-3-2-4-10-24)21-27(45)30(47)31(48)28(46)22-44/h2-4,9-10,14-17,27-28,30-31,44-48H,5-8,11-13,18-22H2,1H3,(H2,37,40)(H3,38,39,42,49).

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

3-amino-6-chloro-5-methyl-N-[N'-[4-[4-[3-[2,3,4,5,6-pentahydroxyhexyl(3-phenylpropyl)amino]propyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 700.28 g/mol, XLogP of 1.39, 20 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-chloro-5-methyl-N-[N'-[4-[4-[3-[2,3,4,5,6-pentahydroxyhexyl(3-phenylpropyl)amino]propyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 118148733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).