5-[6-[4-[2-[8-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfinylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]octanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)benzamide

C71H95N13O11S — CID 155247536

About 5-[6-[4-[2-[8-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfinylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]octanoylamino]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-[8-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfinylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]octanoylamino]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 155247536) has the molecular formula C71H95N13O11S and a molecular weight of 1338.69 g/mol. Its IUPAC name is 5-[6-[4-[2-[8-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfinylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]octanoylamino]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-[8-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfinylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]octanoylamino]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: 155247536
• Molecular Formula: C71H95N13O11S
• Molecular Weight: 1338.69 g/mol
• Exact Mass: 1337.70
• IUPAC Name: 5-[6-[4-[2-[8-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfinylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]octanoylamino]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)CCCCCCCNC(=O)CN(C)CCCCOc4cc(OCCC)cc(Oc5cc6c(cc5NS(=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/C71H95N13O11S/c1-11-32-93-52-37-53(39-54(38-52)95-64-42-62-61(81(7)71(89)82(62)8)41-60(64)79-96(90)55-21-22-63(91-9)65(40-55)92-10)94-33-18-17-26-80(6)46-68(86)73-24-16-14-12-13-15-19-67(85)74-25-27-83-28-30-84(31-29-83)66-23-20-50(44-75-66)51-35-56(57(43-72)59(36-51)77-47(2)3)69(87)76-45-58-48(4)34-49(5)78-70(58)88/h20-23,34-44,47,72,77,79H,11-19,24-33,45-46H2,1-10H3,(H,73,86)(H,74,85)(H,76,87)(H,78,88)/b72-43+
• InChIKey: ZTOBMTYARYDVSU-QPWKDOTGSA-N
• XLogP: 9.21
• TPSA: 280.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 37
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1338.69
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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-[8-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfinylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]octanoylamino]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-[8-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfinylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]octanoylamino]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 155247536) is 5-[6-[4-[2-[8-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfinylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]octanoylamino]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-[8-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfinylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]octanoylamino]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-[8-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfinylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]octanoylamino]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)CCCCCCCNC(=O)CN(C)CCCCOc4cc(OCCC)cc(Oc5cc6c(cc5NS(=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-[8-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfinylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]octanoylamino]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 ZTOBMTYARYDVSU-QPWKDOTGSA-N. The full InChI is InChI=1S/C71H95N13O11S/c1-11-32-93-52-37-53(39-54(38-52)95-64-42-62-61(81(7)71(89)82(62)8)41-60(64)79-96(90)55-21-22-63(91-9)65(40-55)92-10)94-33-18-17-26-80(6)46-68(86)73-24-16-14-12-13-15-19-67(85)74-25-27-83-28-30-84(31-29-83)66-23-20-50(44-75-66)51-35-56(57(43-72)59(36-51)77-47(2)3)69(87)76-45-58-48(4)34-49(5)78-70(58)88/h20-23,34-44,47,72,77,79H,11-19,24-33,45-46H2,1-10H3,(H,73,86)(H,74,85)(H,76,87)(H,78,88)/b72-43+.

What are the key properties of 5-[6-[4-[2-[8-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfinylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]octanoylamino]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-[8-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfinylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]octanoylamino]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 1338.69 g/mol, XLogP of 9.21, 37 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[4-[2-[8-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfinylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]octanoylamino]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 155247536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).