3,5-diamino-6-chloro-N-[N'-[4-[4-[(4S,6R,7S)-7-hydroxy-4,6-dimethyl-7-phenylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C31H42ClN7O2 — CID 58100122

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4S,6R,7S)-7-hydroxy-4,6-dimethyl-7-phenylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[(4S,6R,7S)-7-hydroxy-4,6-dimethyl-7-phenylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 58100122) has the molecular formula C31H42ClN7O2 and a molecular weight of 580.18 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4S,6R,7S)-7-hydroxy-4,6-dimethyl-7-phenylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4S,6R,7S)-7-hydroxy-4,6-dimethyl-7-phenylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 58100122
• Molecular Formula: C31H42ClN7O2
• Molecular Weight: 580.18 g/mol
• Exact Mass: 579.31
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4S,6R,7S)-7-hydroxy-4,6-dimethyl-7-phenylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: C[C@@H](CCCc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)C[C@@H](C)[C@H](O)c1ccccc1
• InChI: InChI=1S/C31H42ClN7O2/c1-20(19-21(2)26(40)24-12-4-3-5-13-24)9-8-11-23-16-14-22(15-17-23)10-6-7-18-36-31(35)39-30(41)25-28(33)38-29(34)27(32)37-25/h3-5,12-17,20-21,26,40H,6-11,18-19H2,1-2H3,(H4,33,34,38)(H3,35,36,39,41)/t20-,21+,26-/m0/s1
• InChIKey: PPFDQIOVMCKFNH-UZINWLIJSA-N
• XLogP: 5.08
• TPSA: 165.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.18
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[(4S,6R,7S)-7-hydroxy-4,6-dimethyl-7-phenylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4S,6R,7S)-7-hydroxy-4,6-dimethyl-7-phenylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 58100122) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4S,6R,7S)-7-hydroxy-4,6-dimethyl-7-phenylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4S,6R,7S)-7-hydroxy-4,6-dimethyl-7-phenylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4S,6R,7S)-7-hydroxy-4,6-dimethyl-7-phenylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is C[C@@H](CCCc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)C[C@@H](C)[C@H](O)c1ccccc1.

What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4S,6R,7S)-7-hydroxy-4,6-dimethyl-7-phenylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The InChIKey is PPFDQIOVMCKFNH-UZINWLIJSA-N. The full InChI is InChI=1S/C31H42ClN7O2/c1-20(19-21(2)26(40)24-12-4-3-5-13-24)9-8-11-23-16-14-22(15-17-23)10-6-7-18-36-31(35)39-30(41)25-28(33)38-29(34)27(32)37-25/h3-5,12-17,20-21,26,40H,6-11,18-19H2,1-2H3,(H4,33,34,38)(H3,35,36,39,41)/t20-,21+,26-/m0/s1.

What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4S,6R,7S)-7-hydroxy-4,6-dimethyl-7-phenylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[N'-[4-[4-[(4S,6R,7S)-7-hydroxy-4,6-dimethyl-7-phenylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 580.18 g/mol, XLogP of 5.08, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4S,6R,7S)-7-hydroxy-4,6-dimethyl-7-phenylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 58100122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).