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

C68H89N13O12S — CID 139425315

IUPAC5-[6-[4-[2-[5-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]pentanoylamino]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)CCCCNC(=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/C68H89N13O12S/c1-11-29-91-49-34-50(36-51(35-49)93-61-39-59-58(78(7)68(86)79(59)8)38-57(61)76-94(87,88)52-18-19-60(89-9)62(37-52)90-10)92-30-15-14-23-77(6)43-65(83)70-21-13-12-16-64(82)71-22-24-80-25-27-81(28-26-80)63-20-17-47(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/h17-20,31-41,44,69,74,76H,11-16,21-30,42-43H2,1-10H3,(H,70,83)(H,71,82)(H,73,84)(H,75,85)/b69-40+
InChIKeyUJHVKDLUSBXDKI-QUBIWRQQSA-N
MW1312.61 g/mol
LogP7.71
Rot. Bonds34

About 5-[6-[4-[2-[5-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]pentanoylamino]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-[5-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]pentanoylamino]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 139425315) has the molecular formula C68H89N13O12S and a molecular weight of 1312.61 g/mol. Its IUPAC name is 5-[6-[4-[2-[5-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]pentanoylamino]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-[5-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]pentanoylamino]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 CID139425315
Molecular FormulaC68H89N13O12S
Molecular Weight1312.61 g/mol
Exact Mass1311.65
IUPAC Name5-[6-[4-[2-[5-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]pentanoylamino]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)CCCCNC(=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/C68H89N13O12S/c1-11-29-91-49-34-50(36-51(35-49)93-61-39-59-58(78(7)68(86)79(59)8)38-57(61)76-94(87,88)52-18-19-60(89-9)62(37-52)90-10)92-30-15-14-23-77(6)43-65(83)70-21-13-12-16-64(82)71-22-24-80-25-27-81(28-26-80)63-20-17-47(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/h17-20,31-41,44,69,74,76H,11-16,21-30,42-43H2,1-10H3,(H,70,83)(H,71,82)(H,73,84)(H,75,85)/b69-40+
InChIKeyUJHVKDLUSBXDKI-QUBIWRQQSA-N
XLogP7.71
TPSA297.90 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001312.61
LogP ≤ 57.71
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-[5-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]pentanoylamino]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-[5-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]pentanoylamino]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-[5-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]pentanoylamino]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 139425315) is 5-[6-[4-[2-[5-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]pentanoylamino]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-[5-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]pentanoylamino]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-[5-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]pentanoylamino]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)CCCCNC(=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-[5-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]pentanoylamino]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 UJHVKDLUSBXDKI-QUBIWRQQSA-N. The full InChI is InChI=1S/C68H89N13O12S/c1-11-29-91-49-34-50(36-51(35-49)93-61-39-59-58(78(7)68(86)79(59)8)38-57(61)76-94(87,88)52-18-19-60(89-9)62(37-52)90-10)92-30-15-14-23-77(6)43-65(83)70-21-13-12-16-64(82)71-22-24-80-25-27-81(28-26-80)63-20-17-47(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/h17-20,31-41,44,69,74,76H,11-16,21-30,42-43H2,1-10H3,(H,70,83)(H,71,82)(H,73,84)(H,75,85)/b69-40+.
What are the key properties of 5-[6-[4-[2-[5-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]pentanoylamino]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-[5-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]pentanoylamino]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 1312.61 g/mol, XLogP of 7.71, 34 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-[2-[5-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]pentanoylamino]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 139425315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).