(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[2-[[4-[(Z)-N'-heptoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

C41H49N9O5 — CID 71502865

About (3,5,6-trimethylpyrazin-2-yl)methyl 3-[[2-[[4-[(Z)-N'-heptoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[2-[[4-[(Z)-N'-heptoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 71502865) has the molecular formula C41H49N9O5 and a molecular weight of 747.90 g/mol. Its IUPAC name is (3,5,6-trimethylpyrazin-2-yl)methyl 3-[[2-[[4-[(Z)-N'-heptoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

• Compound Name: (3,5,6-trimethylpyrazin-2-yl)methyl 3-[[2-[[4-[(Z)-N'-heptoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• PubChem CID: 71502865
• Molecular Formula: C41H49N9O5
• Molecular Weight: 747.90 g/mol
• Exact Mass: 747.39
• IUPAC Name: (3,5,6-trimethylpyrazin-2-yl)methyl 3-[[2-[[4-[(Z)-N'-heptoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• SMILES: CCCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCc4nc(C)c(C)nc4C)c4ccccn4)ccc3n2C)cc1
• InChI: InChI=1S/C41H49N9O5/c1-6-7-8-9-12-23-54-41(53)48-39(42)30-14-17-32(18-15-30)44-25-37-47-33-24-31(16-19-35(33)49(37)5)40(52)50(36-13-10-11-21-43-36)22-20-38(51)55-26-34-29(4)45-27(2)28(3)46-34/h10-11,13-19,21,24,44H,6-9,12,20,22-23,25-26H2,1-5H3,(H2,42,48,53)
• InChIKey: AKXFVVDKVFZHSZ-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 179.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.90
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
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 (3,5,6-trimethylpyrazin-2-yl)methyl 3-[[2-[[4-[(Z)-N'-heptoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The IUPAC name of (3,5,6-trimethylpyrazin-2-yl)methyl 3-[[2-[[4-[(Z)-N'-heptoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 71502865) is (3,5,6-trimethylpyrazin-2-yl)methyl 3-[[2-[[4-[(Z)-N'-heptoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

What is the SMILES notation for (3,5,6-trimethylpyrazin-2-yl)methyl 3-[[2-[[4-[(Z)-N'-heptoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The canonical SMILES for (3,5,6-trimethylpyrazin-2-yl)methyl 3-[[2-[[4-[(Z)-N'-heptoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is CCCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCc4nc(C)c(C)nc4C)c4ccccn4)ccc3n2C)cc1.

What is the InChIKey of (3,5,6-trimethylpyrazin-2-yl)methyl 3-[[2-[[4-[(Z)-N'-heptoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The InChIKey is AKXFVVDKVFZHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N9O5/c1-6-7-8-9-12-23-54-41(53)48-39(42)30-14-17-32(18-15-30)44-25-37-47-33-24-31(16-19-35(33)49(37)5)40(52)50(36-13-10-11-21-43-36)22-20-38(51)55-26-34-29(4)45-27(2)28(3)46-34/h10-11,13-19,21,24,44H,6-9,12,20,22-23,25-26H2,1-5H3,(H2,42,48,53).

What are the key properties of (3,5,6-trimethylpyrazin-2-yl)methyl 3-[[2-[[4-[(Z)-N'-heptoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[2-[[4-[(Z)-N'-heptoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 747.90 g/mol, XLogP of 6.89, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5,6-trimethylpyrazin-2-yl)methyl 3-[[2-[[4-[(Z)-N'-heptoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 71502865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).