3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R)-2,3,4-trihydroxybutyl]-[(2S)-2,3,5-trihydroxypent-3-enyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C27H41ClN8O8 — CID 139378724

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R)-2,3,4-trihydroxybutyl]-[(2S)-2,3,5-trihydroxypent-3-enyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R)-2,3,4-trihydroxybutyl]-[(2S)-2,3,5-trihydroxypent-3-enyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 139378724) has the molecular formula C27H41ClN8O8 and a molecular weight of 641.13 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R)-2,3,4-trihydroxybutyl]-[(2S)-2,3,5-trihydroxypent-3-enyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R)-2,3,4-trihydroxybutyl]-[(2S)-2,3,5-trihydroxypent-3-enyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 139378724
• Molecular Formula: C27H41ClN8O8
• Molecular Weight: 641.13 g/mol
• Exact Mass: 640.27
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R)-2,3,4-trihydroxybutyl]-[(2S)-2,3,5-trihydroxypent-3-enyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: N/C(=N\CCCCc1ccc(OCCN(C[C@H](O)C(O)=CCO)C[C@H](O)[C@H](O)CO)cc1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C27H41ClN8O8/c28-23-25(30)34-24(29)22(33-23)26(43)35-27(31)32-9-2-1-3-16-4-6-17(7-5-16)44-12-10-36(14-20(41)21(42)15-38)13-19(40)18(39)8-11-37/h4-8,19-21,37-42H,1-3,9-15H2,(H4,29,30,34)(H3,31,32,35,43)/t19-,20-,21+/m0/s1
• InChIKey: QZFUYYDXQSGFPF-PCCBWWKXSA-N
• XLogP: -1.45
• TPSA: 279.15 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	641.13
LogP ≤ 5	-1.45
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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,3R)-2,3,4-trihydroxybutyl]-[(2S)-2,3,5-trihydroxypent-3-enyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R)-2,3,4-trihydroxybutyl]-[(2S)-2,3,5-trihydroxypent-3-enyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 139378724) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R)-2,3,4-trihydroxybutyl]-[(2S)-2,3,5-trihydroxypent-3-enyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R)-2,3,4-trihydroxybutyl]-[(2S)-2,3,5-trihydroxypent-3-enyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R)-2,3,4-trihydroxybutyl]-[(2S)-2,3,5-trihydroxypent-3-enyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CCCCc1ccc(OCCN(C[C@H](O)C(O)=CCO)C[C@H](O)[C@H](O)CO)cc1)NC(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R)-2,3,4-trihydroxybutyl]-[(2S)-2,3,5-trihydroxypent-3-enyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The InChIKey is QZFUYYDXQSGFPF-PCCBWWKXSA-N. The full InChI is InChI=1S/C27H41ClN8O8/c28-23-25(30)34-24(29)22(33-23)26(43)35-27(31)32-9-2-1-3-16-4-6-17(7-5-16)44-12-10-36(14-20(41)21(42)15-38)13-19(40)18(39)8-11-37/h4-8,19-21,37-42H,1-3,9-15H2,(H4,29,30,34)(H3,31,32,35,43)/t19-,20-,21+/m0/s1.

What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R)-2,3,4-trihydroxybutyl]-[(2S)-2,3,5-trihydroxypent-3-enyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R)-2,3,4-trihydroxybutyl]-[(2S)-2,3,5-trihydroxypent-3-enyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 641.13 g/mol, XLogP of -1.45, 18 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R)-2,3,4-trihydroxybutyl]-[(2S)-2,3,5-trihydroxypent-3-enyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 139378724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).