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

C74H101N13O16S — CID 139425268

IUPAC5-[6-[4-[2-[3-[2-[2-[2-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]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)CCOCCOCCOCCOCCNC(=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/C74H101N13O16S/c1-11-27-101-55-40-56(42-57(41-55)103-67-45-65-64(84(7)74(92)85(65)8)44-63(67)82-104(93,94)58-15-16-66(95-9)68(43-58)96-10)102-28-13-12-21-83(6)49-71(89)77-20-30-98-32-34-100-36-35-99-33-31-97-29-18-70(88)76-19-22-86-23-25-87(26-24-86)69-17-14-53(47-78-69)54-38-59(60(46-75)62(39-54)80-50(2)3)72(90)79-48-61-51(4)37-52(5)81-73(61)91/h14-17,37-47,50,75,80,82H,11-13,18-36,48-49H2,1-10H3,(H,76,88)(H,77,89)(H,79,90)(H,81,91)/b75-46+
InChIKeyYADUVQMPVPFOTK-CRMGHSGHSA-N
MW1460.76 g/mol
LogP6.99
Rot. Bonds44

About 5-[6-[4-[2-[3-[2-[2-[2-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]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-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]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 139425268) has the molecular formula C74H101N13O16S and a molecular weight of 1460.76 g/mol. Its IUPAC name is 5-[6-[4-[2-[3-[2-[2-[2-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]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 Name5-[6-[4-[2-[3-[2-[2-[2-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]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 CID139425268
Molecular FormulaC74H101N13O16S
Molecular Weight1460.76 g/mol
Exact Mass1459.72
IUPAC Name5-[6-[4-[2-[3-[2-[2-[2-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]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)CCOCCOCCOCCOCCNC(=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/C74H101N13O16S/c1-11-27-101-55-40-56(42-57(41-55)103-67-45-65-64(84(7)74(92)85(65)8)44-63(67)82-104(93,94)58-15-16-66(95-9)68(43-58)96-10)102-28-13-12-21-83(6)49-71(89)77-20-30-98-32-34-100-36-35-99-33-31-97-29-18-70(88)76-19-22-86-23-25-87(26-24-86)69-17-14-53(47-78-69)54-38-59(60(46-75)62(39-54)80-50(2)3)72(90)79-48-61-51(4)37-52(5)81-73(61)91/h14-17,37-47,50,75,80,82H,11-13,18-36,48-49H2,1-10H3,(H,76,88)(H,77,89)(H,79,90)(H,81,91)/b75-46+
InChIKeyYADUVQMPVPFOTK-CRMGHSGHSA-N
XLogP6.99
TPSA334.82 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds44
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001460.76
LogP ≤ 56.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[2-[3-[2-[2-[2-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]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-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]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 139425268) is 5-[6-[4-[2-[3-[2-[2-[2-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]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-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]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-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]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)CCOCCOCCOCCOCCNC(=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-[3-[2-[2-[2-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]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 YADUVQMPVPFOTK-CRMGHSGHSA-N. The full InChI is InChI=1S/C74H101N13O16S/c1-11-27-101-55-40-56(42-57(41-55)103-67-45-65-64(84(7)74(92)85(65)8)44-63(67)82-104(93,94)58-15-16-66(95-9)68(43-58)96-10)102-28-13-12-21-83(6)49-71(89)77-20-30-98-32-34-100-36-35-99-33-31-97-29-18-70(88)76-19-22-86-23-25-87(26-24-86)69-17-14-53(47-78-69)54-38-59(60(46-75)62(39-54)80-50(2)3)72(90)79-48-61-51(4)37-52(5)81-73(61)91/h14-17,37-47,50,75,80,82H,11-13,18-36,48-49H2,1-10H3,(H,76,88)(H,77,89)(H,79,90)(H,81,91)/b75-46+.
What are the key properties of 5-[6-[4-[2-[3-[2-[2-[2-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]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-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]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 1460.76 g/mol, XLogP of 6.99, 44 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-[2-[3-[2-[2-[2-[2-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]ethoxy]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 139425268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).