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

C68H89N13O11S — CID 139425391

IUPAC5-[6-[4-[2-[3-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfanylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]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)CCOCCNC(=O)CN(C)CCCCOc4cc(OCCC)cc(Oc5cc6c(cc5NSc5ccc(OC)c(OC)c5)n(C)c(=O)n6C)c4)CC3)nc2)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O
InChIInChI=1S/C68H89N13O11S/c1-11-27-90-49-34-50(36-51(35-49)92-61-39-59-58(78(7)68(86)79(59)8)38-57(61)76-93-52-15-16-60(87-9)62(37-52)88-10)91-28-13-12-21-77(6)43-65(83)71-20-30-89-29-18-64(82)70-19-22-80-23-25-81(26-24-80)63-17-14-47(41-72-63)48-32-53(54(40-69)56(33-48)74-44(2)3)66(84)73-42-55-45(4)31-46(5)75-67(55)85/h14-17,31-41,44,69,74,76H,11-13,18-30,42-43H2,1-10H3,(H,70,82)(H,71,83)(H,73,84)(H,75,85)/b69-40+
InChIKeyCNMUGCIGDMHJAG-QUBIWRQQSA-N
MW1296.61 g/mol
LogP8.26
Rot. Bonds35

About 5-[6-[4-[2-[3-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfanylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]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-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfanylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]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 139425391) has the molecular formula C68H89N13O11S and a molecular weight of 1296.61 g/mol. Its IUPAC name is 5-[6-[4-[2-[3-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfanylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]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 Name5-[6-[4-[2-[3-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfanylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]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 CID139425391
Molecular FormulaC68H89N13O11S
Molecular Weight1296.61 g/mol
Exact Mass1295.65
IUPAC Name5-[6-[4-[2-[3-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfanylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]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)CCOCCNC(=O)CN(C)CCCCOc4cc(OCCC)cc(Oc5cc6c(cc5NSc5ccc(OC)c(OC)c5)n(C)c(=O)n6C)c4)CC3)nc2)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O
InChIInChI=1S/C68H89N13O11S/c1-11-27-90-49-34-50(36-51(35-49)92-61-39-59-58(78(7)68(86)79(59)8)38-57(61)76-93-52-15-16-60(87-9)62(37-52)88-10)91-28-13-12-21-77(6)43-65(83)71-20-30-89-29-18-64(82)70-19-22-80-23-25-81(26-24-80)63-17-14-47(41-72-63)48-32-53(54(40-69)56(33-48)74-44(2)3)66(84)73-42-55-45(4)31-46(5)75-67(55)85/h14-17,31-41,44,69,74,76H,11-13,18-30,42-43H2,1-10H3,(H,70,82)(H,71,83)(H,73,84)(H,75,85)/b69-40+
InChIKeyCNMUGCIGDMHJAG-QUBIWRQQSA-N
XLogP8.26
TPSA272.99 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds35
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001296.61
LogP ≤ 58.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[2-[3-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfanylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]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-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfanylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]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 139425391) is 5-[6-[4-[2-[3-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfanylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]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-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfanylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]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-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfanylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]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)CCOCCNC(=O)CN(C)CCCCOc4cc(OCCC)cc(Oc5cc6c(cc5NSc5ccc(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-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfanylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]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 CNMUGCIGDMHJAG-QUBIWRQQSA-N. The full InChI is InChI=1S/C68H89N13O11S/c1-11-27-90-49-34-50(36-51(35-49)92-61-39-59-58(78(7)68(86)79(59)8)38-57(61)76-93-52-15-16-60(87-9)62(37-52)88-10)91-28-13-12-21-77(6)43-65(83)71-20-30-89-29-18-64(82)70-19-22-80-23-25-81(26-24-80)63-17-14-47(41-72-63)48-32-53(54(40-69)56(33-48)74-44(2)3)66(84)73-42-55-45(4)31-46(5)75-67(55)85/h14-17,31-41,44,69,74,76H,11-13,18-30,42-43H2,1-10H3,(H,70,82)(H,71,83)(H,73,84)(H,75,85)/b69-40+.
What are the key properties of 5-[6-[4-[2-[3-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfanylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]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-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfanylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]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 1296.61 g/mol, XLogP of 8.26, 35 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-[2-[3-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfanylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]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 139425391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).