3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3S,4S,5S)-3,5-diformyl-2,4,6-trihydroxyhexyl]-hexylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C32H49ClN8O7 — CID 155053485

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3S,4S,5S)-3,5-diformyl-2,4,6-trihydroxyhexyl]-hexylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3S,4S,5S)-3,5-diformyl-2,4,6-trihydroxyhexyl]-hexylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 155053485) has the molecular formula C32H49ClN8O7 and a molecular weight of 693.25 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3S,4S,5S)-3,5-diformyl-2,4,6-trihydroxyhexyl]-hexylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3S,4S,5S)-3,5-diformyl-2,4,6-trihydroxyhexyl]-hexylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 155053485
• Molecular Formula: C32H49ClN8O7
• Molecular Weight: 693.25 g/mol
• Exact Mass: 692.34
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3S,4S,5S)-3,5-diformyl-2,4,6-trihydroxyhexyl]-hexylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: CCCCCCN(CCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)C[C@@H](O)[C@@H](C=O)[C@@H](O)[C@@H](C=O)CO
• InChI: InChI=1S/C32H49ClN8O7/c1-2-3-4-7-14-41(17-25(45)24(20-44)27(46)22(18-42)19-43)15-16-48-23-11-9-21(10-12-23)8-5-6-13-37-32(36)40-31(47)26-29(34)39-30(35)28(33)38-26/h9-12,18,20,22,24-25,27,43,45-46H,2-8,13-17,19H2,1H3,(H4,34,35,39)(H3,36,37,40,47)/t22-,24+,25+,27-/m0/s1
• InChIKey: FPQXCJKZCNSRHO-TUPPOGIXSA-N
• XLogP: 0.97
• TPSA: 252.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.25
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[2-[[(2S,3S,4S,5S)-3,5-diformyl-2,4,6-trihydroxyhexyl]-hexylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3S,4S,5S)-3,5-diformyl-2,4,6-trihydroxyhexyl]-hexylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 155053485) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3S,4S,5S)-3,5-diformyl-2,4,6-trihydroxyhexyl]-hexylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3S,4S,5S)-3,5-diformyl-2,4,6-trihydroxyhexyl]-hexylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3S,4S,5S)-3,5-diformyl-2,4,6-trihydroxyhexyl]-hexylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is CCCCCCN(CCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)C[C@@H](O)[C@@H](C=O)[C@@H](O)[C@@H](C=O)CO.

What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3S,4S,5S)-3,5-diformyl-2,4,6-trihydroxyhexyl]-hexylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The InChIKey is FPQXCJKZCNSRHO-TUPPOGIXSA-N. The full InChI is InChI=1S/C32H49ClN8O7/c1-2-3-4-7-14-41(17-25(45)24(20-44)27(46)22(18-42)19-43)15-16-48-23-11-9-21(10-12-23)8-5-6-13-37-32(36)40-31(47)26-29(34)39-30(35)28(33)38-26/h9-12,18,20,22,24-25,27,43,45-46H,2-8,13-17,19H2,1H3,(H4,34,35,39)(H3,36,37,40,47)/t22-,24+,25+,27-/m0/s1.

What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3S,4S,5S)-3,5-diformyl-2,4,6-trihydroxyhexyl]-hexylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3S,4S,5S)-3,5-diformyl-2,4,6-trihydroxyhexyl]-hexylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 693.25 g/mol, XLogP of 0.97, 23 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3S,4S,5S)-3,5-diformyl-2,4,6-trihydroxyhexyl]-hexylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 155053485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).