3,5-diamino-6-chloro-N-[N'-[4-[4-[(4S,7S)-7-(3-ethyl-4-hydroxyphenyl)-7-hydroxy-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C32H44ClN7O3 — CID 58100096

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

3,5-diamino-6-chloro-N-[N'-[4-[4-[(4S,7S)-7-(3-ethyl-4-hydroxyphenyl)-7-hydroxy-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 58100096) has the molecular formula C32H44ClN7O3 and a molecular weight of 610.20 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4S,7S)-7-(3-ethyl-4-hydroxyphenyl)-7-hydroxy-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4S,7S)-7-(3-ethyl-4-hydroxyphenyl)-7-hydroxy-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 58100096
• Molecular Formula: C32H44ClN7O3
• Molecular Weight: 610.20 g/mol
• Exact Mass: 609.32
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4S,7S)-7-(3-ethyl-4-hydroxyphenyl)-7-hydroxy-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: CCc1cc([C@@H](O)CC[C@@H](C)CCCc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)ccc1O
• InChI: InChI=1S/C32H44ClN7O3/c1-3-23-19-24(15-17-25(23)41)26(42)16-10-20(2)7-6-9-22-13-11-21(12-14-22)8-4-5-18-37-32(36)40-31(43)27-29(34)39-30(35)28(33)38-27/h11-15,17,19-20,26,41-42H,3-10,16,18H2,1-2H3,(H4,34,35,39)(H3,36,37,40,43)/t20-,26-/m0/s1
• InChIKey: UUUZMISVKOTKND-FNZWTVRRSA-N
• XLogP: 5.10
• TPSA: 185.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.20
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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,7S)-7-(3-ethyl-4-hydroxyphenyl)-7-hydroxy-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4S,7S)-7-(3-ethyl-4-hydroxyphenyl)-7-hydroxy-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 58100096) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4S,7S)-7-(3-ethyl-4-hydroxyphenyl)-7-hydroxy-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

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

The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4S,7S)-7-(3-ethyl-4-hydroxyphenyl)-7-hydroxy-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is CCc1cc([C@@H](O)CC[C@@H](C)CCCc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)ccc1O.

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

The InChIKey is UUUZMISVKOTKND-FNZWTVRRSA-N. The full InChI is InChI=1S/C32H44ClN7O3/c1-3-23-19-24(15-17-25(23)41)26(42)16-10-20(2)7-6-9-22-13-11-21(12-14-22)8-4-5-18-37-32(36)40-31(43)27-29(34)39-30(35)28(33)38-27/h11-15,17,19-20,26,41-42H,3-10,16,18H2,1-2H3,(H4,34,35,39)(H3,36,37,40,43)/t20-,26-/m0/s1.

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

3,5-diamino-6-chloro-N-[N'-[4-[4-[(4S,7S)-7-(3-ethyl-4-hydroxyphenyl)-7-hydroxy-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 610.20 g/mol, XLogP of 5.10, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4S,7S)-7-(3-ethyl-4-hydroxyphenyl)-7-hydroxy-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 58100096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).