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

C76H105N13O17S — CID 139425284

About 5-[6-[4-[2-[3-[2-[2-[2-[2-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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-[3-[2-[2-[2-[2-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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 139425284) has the molecular formula C76H105N13O17S and a molecular weight of 1504.82 g/mol. Its IUPAC name is 5-[6-[4-[2-[3-[2-[2-[2-[2-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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-[3-[2-[2-[2-[2-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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: 139425284
• Molecular Formula: C76H105N13O17S
• Molecular Weight: 1504.82 g/mol
• Exact Mass: 1503.75
• IUPAC Name: 5-[6-[4-[2-[3-[2-[2-[2-[2-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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)CCOCCOCCOCCOCCOCCNC(=O)CN(C)CCCCOc4cc(OCCC)cc(Oc5cc6c(cc5NS(=O)(=O)c5ccc(OC)c(OC)c5)n(C)c(=O)n6C)c4)CC3)nc2)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O
• InChI: InChI=1S/C76H105N13O17S/c1-11-27-104-57-42-58(44-59(43-57)106-69-47-67-66(86(7)76(94)87(67)8)46-65(69)84-107(95,96)60-15-16-68(97-9)70(45-60)98-10)105-28-13-12-21-85(6)51-73(91)79-20-30-100-32-34-102-36-38-103-37-35-101-33-31-99-29-18-72(90)78-19-22-88-23-25-89(26-24-88)71-17-14-55(49-80-71)56-40-61(62(48-77)64(41-56)82-52(2)3)74(92)81-50-63-53(4)39-54(5)83-75(63)93/h14-17,39-49,52,77,82,84H,11-13,18-38,50-51H2,1-10H3,(H,78,90)(H,79,91)(H,81,92)(H,83,93)/b77-48+
• InChIKey: OANHAYCCUOKEFO-NWNNTSJXSA-N
• XLogP: 7.01
• TPSA: 344.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 47
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1504.82
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[2-[3-[2-[2-[2-[2-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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-[3-[2-[2-[2-[2-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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 139425284) is 5-[6-[4-[2-[3-[2-[2-[2-[2-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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-[3-[2-[2-[2-[2-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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-[3-[2-[2-[2-[2-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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)CCOCCOCCOCCOCCOCCNC(=O)CN(C)CCCCOc4cc(OCCC)cc(Oc5cc6c(cc5NS(=O)(=O)c5ccc(OC)c(OC)c5)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-[3-[2-[2-[2-[2-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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 OANHAYCCUOKEFO-NWNNTSJXSA-N. The full InChI is InChI=1S/C76H105N13O17S/c1-11-27-104-57-42-58(44-59(43-57)106-69-47-67-66(86(7)76(94)87(67)8)46-65(69)84-107(95,96)60-15-16-68(97-9)70(45-60)98-10)105-28-13-12-21-85(6)51-73(91)79-20-30-100-32-34-102-36-38-103-37-35-101-33-31-99-29-18-72(90)78-19-22-88-23-25-89(26-24-88)71-17-14-55(49-80-71)56-40-61(62(48-77)64(41-56)82-52(2)3)74(92)81-50-63-53(4)39-54(5)83-75(63)93/h14-17,39-49,52,77,82,84H,11-13,18-38,50-51H2,1-10H3,(H,78,90)(H,79,91)(H,81,92)(H,83,93)/b77-48+.

What are the key properties of 5-[6-[4-[2-[3-[2-[2-[2-[2-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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-[3-[2-[2-[2-[2-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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 1504.82 g/mol, XLogP of 7.01, 47 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[4-[2-[3-[2-[2-[2-[2-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]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 139425284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).