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

C69H91N13O12S — CID 139425469

IUPAC5-[6-[4-[2-[6-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]hexanoylamino]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)CCCCCNC(=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
InChIInChI=1S/C69H91N13O12S/c1-11-30-92-50-35-51(37-52(36-50)94-62-40-60-59(79(7)69(87)80(60)8)39-58(62)77-95(88,89)53-19-20-61(90-9)63(38-53)91-10)93-31-16-15-24-78(6)44-66(84)71-22-14-12-13-17-65(83)72-23-25-81-26-28-82(29-27-81)64-21-18-48(42-73-64)49-33-54(55(41-70)57(34-49)75-45(2)3)67(85)74-43-56-46(4)32-47(5)76-68(56)86/h18-21,32-42,45,70,75,77H,11-17,22-31,43-44H2,1-10H3,(H,71,84)(H,72,83)(H,74,85)(H,76,86)/b70-41+
InChIKeyADXLJGBFONSNDL-QFOFAISRSA-N
MW1326.63 g/mol
LogP8.10
Rot. Bonds35

About 5-[6-[4-[2-[6-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]hexanoylamino]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-[6-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]hexanoylamino]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 139425469) has the molecular formula C69H91N13O12S and a molecular weight of 1326.63 g/mol. Its IUPAC name is 5-[6-[4-[2-[6-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]hexanoylamino]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 Name5-[6-[4-[2-[6-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]hexanoylamino]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 CID139425469
Molecular FormulaC69H91N13O12S
Molecular Weight1326.63 g/mol
Exact Mass1325.66
IUPAC Name5-[6-[4-[2-[6-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]hexanoylamino]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)CCCCCNC(=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
InChIInChI=1S/C69H91N13O12S/c1-11-30-92-50-35-51(37-52(36-50)94-62-40-60-59(79(7)69(87)80(60)8)39-58(62)77-95(88,89)53-19-20-61(90-9)63(38-53)91-10)93-31-16-15-24-78(6)44-66(84)71-22-14-12-13-17-65(83)72-23-25-81-26-28-82(29-27-81)64-21-18-48(42-73-64)49-33-54(55(41-70)57(34-49)75-45(2)3)67(85)74-43-56-46(4)32-47(5)76-68(56)86/h18-21,32-42,45,70,75,77H,11-17,22-31,43-44H2,1-10H3,(H,71,84)(H,72,83)(H,74,85)(H,76,86)/b70-41+
InChIKeyADXLJGBFONSNDL-QFOFAISRSA-N
XLogP8.10
TPSA297.90 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds35
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001326.63
LogP ≤ 58.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[2-[6-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]hexanoylamino]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-[6-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]hexanoylamino]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 139425469) is 5-[6-[4-[2-[6-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]hexanoylamino]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-[6-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]hexanoylamino]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-[6-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]hexanoylamino]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)CCCCCNC(=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-[6-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]hexanoylamino]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 ADXLJGBFONSNDL-QFOFAISRSA-N. The full InChI is InChI=1S/C69H91N13O12S/c1-11-30-92-50-35-51(37-52(36-50)94-62-40-60-59(79(7)69(87)80(60)8)39-58(62)77-95(88,89)53-19-20-61(90-9)63(38-53)91-10)93-31-16-15-24-78(6)44-66(84)71-22-14-12-13-17-65(83)72-23-25-81-26-28-82(29-27-81)64-21-18-48(42-73-64)49-33-54(55(41-70)57(34-49)75-45(2)3)67(85)74-43-56-46(4)32-47(5)76-68(56)86/h18-21,32-42,45,70,75,77H,11-17,22-31,43-44H2,1-10H3,(H,71,84)(H,72,83)(H,74,85)(H,76,86)/b70-41+.
What are the key properties of 5-[6-[4-[2-[6-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]hexanoylamino]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-[6-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]hexanoylamino]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 1326.63 g/mol, XLogP of 8.10, 35 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-[2-[6-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]hexanoylamino]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 139425469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).