3-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-(3-phenylpropyl)amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C42H55N7O7 — CID 177101909

About 3-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-(3-phenylpropyl)amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-(3-phenylpropyl)amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 177101909) has the molecular formula C42H55N7O7 and a molecular weight of 769.94 g/mol. Its IUPAC name is 3-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-(3-phenylpropyl)amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-(3-phenylpropyl)amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 177101909
• Molecular Formula: C42H55N7O7
• Molecular Weight: 769.94 g/mol
• Exact Mass: 769.42
• IUPAC Name: 3-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-(3-phenylpropyl)amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: NC(=O)c1nccnc1/C(N)=N/CCCCc1ccc(-c2ccc(CCC(=O)NCCN(CCCc3ccccc3)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc2)cc1
• InChI: InChI=1S/C42H55N7O7/c43-41(37-38(42(44)56)47-23-22-46-37)48-21-5-4-9-30-11-16-32(17-12-30)33-18-13-31(14-19-33)15-20-36(53)45-24-26-49(25-6-10-29-7-2-1-3-8-29)27-34(51)39(54)40(55)35(52)28-50/h1-3,7-8,11-14,16-19,22-23,34-35,39-40,50-52,54-55H,4-6,9-10,15,20-21,24-28H2,(H2,43,48)(H2,44,56)(H,45,53)/t34-,35+,39+,40+/m0/s1
• InChIKey: ZDWXXVKOWSIUNA-NZJMVQNPSA-N
• XLogP: 1.39
• TPSA: 240.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.94
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-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-(3-phenylpropyl)amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-(3-phenylpropyl)amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 177101909) is 3-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-(3-phenylpropyl)amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

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

The canonical SMILES for 3-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-(3-phenylpropyl)amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is NC(=O)c1nccnc1/C(N)=N/CCCCc1ccc(-c2ccc(CCC(=O)NCCN(CCCc3ccccc3)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc2)cc1.

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

The InChIKey is ZDWXXVKOWSIUNA-NZJMVQNPSA-N. The full InChI is InChI=1S/C42H55N7O7/c43-41(37-38(42(44)56)47-23-22-46-37)48-21-5-4-9-30-11-16-32(17-12-30)33-18-13-31(14-19-33)15-20-36(53)45-24-26-49(25-6-10-29-7-2-1-3-8-29)27-34(51)39(54)40(55)35(52)28-50/h1-3,7-8,11-14,16-19,22-23,34-35,39-40,50-52,54-55H,4-6,9-10,15,20-21,24-28H2,(H2,43,48)(H2,44,56)(H,45,53)/t34-,35+,39+,40+/m0/s1.

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

3-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-(3-phenylpropyl)amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 769.94 g/mol, XLogP of 1.39, 24 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-(3-phenylpropyl)amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 177101909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).