3-[N'-[4-[4-[2-[[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propyl]-hexylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C32H50N6O7 — CID 140611447

About 3-[N'-[4-[4-[2-[[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propyl]-hexylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3-[N'-[4-[4-[2-[[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propyl]-hexylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 140611447) has the molecular formula C32H50N6O7 and a molecular weight of 630.79 g/mol. Its IUPAC name is 3-[N'-[4-[4-[2-[[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propyl]-hexylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[N'-[4-[4-[2-[[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propyl]-hexylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 140611447
• Molecular Formula: C32H50N6O7
• Molecular Weight: 630.79 g/mol
• Exact Mass: 630.37
• IUPAC Name: 3-[N'-[4-[4-[2-[[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propyl]-hexylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: CCCCCCN(CCOc1ccc(CCCC/N=C(\N)c2nccnc2C(N)=O)cc1)C[C@H](O)[C@@H](O)[C@@H]1OC(C)OC[C@H]1O
• InChI: InChI=1S/C32H50N6O7/c1-3-4-5-8-17-38(20-25(39)29(41)30-26(40)21-44-22(2)45-30)18-19-43-24-12-10-23(11-13-24)9-6-7-14-37-31(33)27-28(32(34)42)36-16-15-35-27/h10-13,15-16,22,25-26,29-30,39-41H,3-9,14,17-21H2,1-2H3,(H2,33,37)(H2,34,42)/t22?,25-,26+,29+,30+/m0/s1
• InChIKey: KSXAKUKUQBECKC-IDHAKCNQSA-N
• XLogP: 1.41
• TPSA: 198.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.79
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	5
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-[2-[[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propyl]-hexylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3-[N'-[4-[4-[2-[[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propyl]-hexylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 140611447) is 3-[N'-[4-[4-[2-[[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propyl]-hexylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-[N'-[4-[4-[2-[[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propyl]-hexylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[N'-[4-[4-[2-[[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propyl]-hexylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is CCCCCCN(CCOc1ccc(CCCC/N=C(\N)c2nccnc2C(N)=O)cc1)C[C@H](O)[C@@H](O)[C@@H]1OC(C)OC[C@H]1O.

What is the InChIKey of 3-[N'-[4-[4-[2-[[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propyl]-hexylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The InChIKey is KSXAKUKUQBECKC-IDHAKCNQSA-N. The full InChI is InChI=1S/C32H50N6O7/c1-3-4-5-8-17-38(20-25(39)29(41)30-26(40)21-44-22(2)45-30)18-19-43-24-12-10-23(11-13-24)9-6-7-14-37-31(33)27-28(32(34)42)36-16-15-35-27/h10-13,15-16,22,25-26,29-30,39-41H,3-9,14,17-21H2,1-2H3,(H2,33,37)(H2,34,42)/t22?,25-,26+,29+,30+/m0/s1.

What are the key properties of 3-[N'-[4-[4-[2-[[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propyl]-hexylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

3-[N'-[4-[4-[2-[[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propyl]-hexylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 630.79 g/mol, XLogP of 1.41, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[N'-[4-[4-[2-[[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propyl]-hexylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 140611447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).