8-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]octanamide

C52H73N9O10S — CID 175832035

IUPAC8-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]octanamide
SMILESCCCOc1cc(OCCCCN(C)CC(=O)NCCCCCCCC(=O)NCCN2CCN(c3ccccn3)CC2)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1
InChIInChI=1S/C52H73N9O10S/c1-7-30-69-39-32-40(34-41(33-39)71-47-37-45-44(58(3)52(64)59(45)4)36-43(47)56-72(65,66)42-19-20-46(67-5)48(35-42)68-6)70-31-16-15-24-57(2)38-51(63)54-22-13-10-8-9-11-18-50(62)55-23-25-60-26-28-61(29-27-60)49-17-12-14-21-53-49/h12,14,17,19-21,32-37,56H,7-11,13,15-16,18,22-31,38H2,1-6H3,(H,54,63)(H,55,62)
InChIKeyMMVZCZGMMUUYRA-UHFFFAOYSA-N
MW1016.28 g/mol
LogP6.16
Rot. Bonds30

About 8-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]octanamide

8-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]octanamide (PubChem CID 175832035) has the molecular formula C52H73N9O10S and a molecular weight of 1016.28 g/mol. Its IUPAC name is 8-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]octanamide.

Molecular Properties

Compound Name8-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]octanamide
PubChem CID175832035
Molecular FormulaC52H73N9O10S
Molecular Weight1016.28 g/mol
Exact Mass1015.52
IUPAC Name8-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]octanamide
SMILESCCCOc1cc(OCCCCN(C)CC(=O)NCCCCCCCC(=O)NCCN2CCN(c3ccccn3)CC2)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1
InChIInChI=1S/C52H73N9O10S/c1-7-30-69-39-32-40(34-41(33-39)71-47-37-45-44(58(3)52(64)59(45)4)36-43(47)56-72(65,66)42-19-20-46(67-5)48(35-42)68-6)70-31-16-15-24-57(2)38-51(63)54-22-13-10-8-9-11-18-50(62)55-23-25-60-26-28-61(29-27-60)49-17-12-14-21-53-49/h12,14,17,19-21,32-37,56H,7-11,13,15-16,18,22-31,38H2,1-6H3,(H,54,63)(H,55,62)
InChIKeyMMVZCZGMMUUYRA-UHFFFAOYSA-N
XLogP6.16
TPSA200.06 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.28
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 8-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]octanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]octanamide?
The IUPAC name of 8-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]octanamide (CID 175832035) is 8-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]octanamide.
What is the SMILES notation for 8-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]octanamide?
The canonical SMILES for 8-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]octanamide is CCCOc1cc(OCCCCN(C)CC(=O)NCCCCCCCC(=O)NCCN2CCN(c3ccccn3)CC2)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1.
What is the InChIKey of 8-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]octanamide?
The InChIKey is MMVZCZGMMUUYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H73N9O10S/c1-7-30-69-39-32-40(34-41(33-39)71-47-37-45-44(58(3)52(64)59(45)4)36-43(47)56-72(65,66)42-19-20-46(67-5)48(35-42)68-6)70-31-16-15-24-57(2)38-51(63)54-22-13-10-8-9-11-18-50(62)55-23-25-60-26-28-61(29-27-60)49-17-12-14-21-53-49/h12,14,17,19-21,32-37,56H,7-11,13,15-16,18,22-31,38H2,1-6H3,(H,54,63)(H,55,62).
What are the key properties of 8-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]octanamide?
8-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]octanamide has a molecular weight of 1016.28 g/mol, XLogP of 6.16, 30 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-[4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]octanamide is sourced from PubChem (CID 175832035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).