5-[6-[4-[2-[3-[2-[2-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfinylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]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

C72H97N13O14S — CID 139425338

About 5-[6-[4-[2-[3-[2-[2-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfinylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]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-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfinylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]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 139425338) has the molecular formula C72H97N13O14S and a molecular weight of 1400.71 g/mol. Its IUPAC name is 5-[6-[4-[2-[3-[2-[2-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfinylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]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-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfinylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]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: 139425338
• Molecular Formula: C72H97N13O14S
• Molecular Weight: 1400.71 g/mol
• Exact Mass: 1399.70
• IUPAC Name: 5-[6-[4-[2-[3-[2-[2-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfinylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]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)CCOCCOCCOCCNC(=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/C72H97N13O14S/c1-11-27-97-53-38-54(40-55(39-53)99-65-43-63-62(82(7)72(90)83(63)8)42-61(65)80-100(91)56-15-16-64(92-9)66(41-56)93-10)98-28-13-12-21-81(6)47-69(87)75-20-30-95-32-34-96-33-31-94-29-18-68(86)74-19-22-84-23-25-85(26-24-84)67-17-14-51(45-76-67)52-36-57(58(44-73)60(37-52)78-48(2)3)70(88)77-46-59-49(4)35-50(5)79-71(59)89/h14-17,35-45,48,73,78,80H,11-13,18-34,46-47H2,1-10H3,(H,74,86)(H,75,87)(H,77,88)(H,79,89)/b73-44+
• InChIKey: RFTHOBZRZLKWPE-RSJFJWGJSA-N
• XLogP: 7.31
• TPSA: 308.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 41
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1400.71
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

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-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfinylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]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-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfinylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]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 139425338) is 5-[6-[4-[2-[3-[2-[2-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfinylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]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-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfinylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]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-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfinylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]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)CCOCCOCCOCCNC(=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-[3-[2-[2-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfinylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]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 RFTHOBZRZLKWPE-RSJFJWGJSA-N. The full InChI is InChI=1S/C72H97N13O14S/c1-11-27-97-53-38-54(40-55(39-53)99-65-43-63-62(82(7)72(90)83(63)8)42-61(65)80-100(91)56-15-16-64(92-9)66(41-56)93-10)98-28-13-12-21-81(6)47-69(87)75-20-30-95-32-34-96-33-31-94-29-18-68(86)74-19-22-84-23-25-85(26-24-84)67-17-14-51(45-76-67)52-36-57(58(44-73)60(37-52)78-48(2)3)70(88)77-46-59-49(4)35-50(5)79-71(59)89/h14-17,35-45,48,73,78,80H,11-13,18-34,46-47H2,1-10H3,(H,74,86)(H,75,87)(H,77,88)(H,79,89)/b73-44+.

What are the key properties of 5-[6-[4-[2-[3-[2-[2-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfinylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]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-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfinylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]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 1400.71 g/mol, XLogP of 7.31, 41 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[4-[2-[3-[2-[2-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfinylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]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 139425338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).