5-[6-[4-[2-[4-[[2-[4-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]butanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide

C59H79N13O8 — CID 139425270

About 5-[6-[4-[2-[4-[[2-[4-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]butanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide

5-[6-[4-[2-[4-[[2-[4-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]butanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide (PubChem CID 139425270) has the molecular formula C59H79N13O8 and a molecular weight of 1098.36 g/mol. Its IUPAC name is 5-[6-[4-[2-[4-[[2-[4-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]butanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide.

Molecular Properties

• Compound Name: 5-[6-[4-[2-[4-[[2-[4-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]butanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide
• PubChem CID: 139425270
• Molecular Formula: C59H79N13O8
• Molecular Weight: 1098.36 g/mol
• Exact Mass: 1097.62
• IUPAC Name: 5-[6-[4-[2-[4-[[2-[4-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]butanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide
• SMILES: [H]/N=C/c1c(NC(C)C)cc(-c2ccc(N3CCN(CCNC(=O)CCCNC(=O)CN(C)CCCCOc4cc(OCCC)cc(Oc5cc6c(cc5N)n(C)c(=O)n6C)c4)CC3)nc2)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O
• InChI: InChI=1S/C59H79N13O8/c1-9-24-78-43-29-44(31-45(30-43)80-53-33-52-51(32-49(53)61)69(7)59(77)70(52)8)79-25-11-10-18-68(6)37-56(74)62-16-12-13-55(73)63-17-19-71-20-22-72(23-21-71)54-15-14-41(35-64-54)42-27-46(47(34-60)50(28-42)66-38(2)3)57(75)65-36-48-39(4)26-40(5)67-58(48)76/h14-15,26-35,38,60,66H,9-13,16-25,36-37,61H2,1-8H3,(H,62,74)(H,63,73)(H,65,75)(H,67,76)/b60-34+
• InChIKey: YWUXGXPXPMBRCB-UCVFRWTDSA-N
• XLogP: 6.08
• TPSA: 259.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1098.36
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[2-[4-[[2-[4-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]butanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide?

The IUPAC name of 5-[6-[4-[2-[4-[[2-[4-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]butanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide (CID 139425270) is 5-[6-[4-[2-[4-[[2-[4-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]butanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide.

What is the SMILES notation for 5-[6-[4-[2-[4-[[2-[4-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]butanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide?

The canonical SMILES for 5-[6-[4-[2-[4-[[2-[4-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]butanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide is [H]/N=C/c1c(NC(C)C)cc(-c2ccc(N3CCN(CCNC(=O)CCCNC(=O)CN(C)CCCCOc4cc(OCCC)cc(Oc5cc6c(cc5N)n(C)c(=O)n6C)c4)CC3)nc2)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O.

What is the InChIKey of 5-[6-[4-[2-[4-[[2-[4-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]butanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide?

The InChIKey is YWUXGXPXPMBRCB-UCVFRWTDSA-N. The full InChI is InChI=1S/C59H79N13O8/c1-9-24-78-43-29-44(31-45(30-43)80-53-33-52-51(32-49(53)61)69(7)59(77)70(52)8)79-25-11-10-18-68(6)37-56(74)62-16-12-13-55(73)63-17-19-71-20-22-72(23-21-71)54-15-14-41(35-64-54)42-27-46(47(34-60)50(28-42)66-38(2)3)57(75)65-36-48-39(4)26-40(5)67-58(48)76/h14-15,26-35,38,60,66H,9-13,16-25,36-37,61H2,1-8H3,(H,62,74)(H,63,73)(H,65,75)(H,67,76)/b60-34+.

What are the key properties of 5-[6-[4-[2-[4-[[2-[4-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]butanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide?

5-[6-[4-[2-[4-[[2-[4-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]butanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide has a molecular weight of 1098.36 g/mol, XLogP of 6.08, 28 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[4-[2-[4-[[2-[4-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]butanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide is sourced from PubChem (CID 139425270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).