2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]acetamide

C43H50N6O4S2 — CID 17325012

IUPAC2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]acetamide
SMILESCCOc1ccc2nc(SCC(=O)Nc3c(C)cc(Cc4cc(C)c(NC(=O)CSc5nc6ccc(OCC)cc6[nH]5)c(C(C)C)c4)cc3C(C)C)[nH]c2c1
InChIInChI=1S/C43H50N6O4S2/c1-9-52-30-11-13-34-36(20-30)46-42(44-34)54-22-38(50)48-40-26(7)15-28(18-32(40)24(3)4)17-29-16-27(8)41(33(19-29)25(5)6)49-39(51)23-55-43-45-35-14-12-31(53-10-2)21-37(35)47-43/h11-16,18-21,24-25H,9-10,17,22-23H2,1-8H3,(H,44,46)(H,45,47)(H,48,50)(H,49,51)
InChIKeyCOQZKSSIZLSGCP-UHFFFAOYSA-N
MW779.04 g/mol
LogP10.15
Rot. Bonds16

About 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]acetamide

2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]acetamide (PubChem CID 17325012) has the molecular formula C43H50N6O4S2 and a molecular weight of 779.04 g/mol. Its IUPAC name is 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]acetamide.

Molecular Properties

Compound Name2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]acetamide
PubChem CID17325012
Molecular FormulaC43H50N6O4S2
Molecular Weight779.04 g/mol
Exact Mass778.33
IUPAC Name2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]acetamide
SMILESCCOc1ccc2nc(SCC(=O)Nc3c(C)cc(Cc4cc(C)c(NC(=O)CSc5nc6ccc(OCC)cc6[nH]5)c(C(C)C)c4)cc3C(C)C)[nH]c2c1
InChIInChI=1S/C43H50N6O4S2/c1-9-52-30-11-13-34-36(20-30)46-42(44-34)54-22-38(50)48-40-26(7)15-28(18-32(40)24(3)4)17-29-16-27(8)41(33(19-29)25(5)6)49-39(51)23-55-43-45-35-14-12-31(53-10-2)21-37(35)47-43/h11-16,18-21,24-25H,9-10,17,22-23H2,1-8H3,(H,44,46)(H,45,47)(H,48,50)(H,49,51)
InChIKeyCOQZKSSIZLSGCP-UHFFFAOYSA-N
XLogP10.15
TPSA134.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.04
LogP ≤ 510.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]acetamide with MolForge

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Related Compounds

2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 40555975
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2394627
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 4050197
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide
CID 17324816
N-(3-acetylphenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1205153
2-N',6-N'-bis[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide
CID 17325057
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 2120359
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 616694
N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1044749
methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate
CID 43400753
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylacetamide
CID 4816437
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methoxypropyl)acetamide
CID 24681455

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]acetamide?
The IUPAC name of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]acetamide (CID 17325012) is 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]acetamide.
What is the SMILES notation for 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]acetamide?
The canonical SMILES for 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]acetamide is CCOc1ccc2nc(SCC(=O)Nc3c(C)cc(Cc4cc(C)c(NC(=O)CSc5nc6ccc(OCC)cc6[nH]5)c(C(C)C)c4)cc3C(C)C)[nH]c2c1.
What is the InChIKey of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]acetamide?
The InChIKey is COQZKSSIZLSGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N6O4S2/c1-9-52-30-11-13-34-36(20-30)46-42(44-34)54-22-38(50)48-40-26(7)15-28(18-32(40)24(3)4)17-29-16-27(8)41(33(19-29)25(5)6)49-39(51)23-55-43-45-35-14-12-31(53-10-2)21-37(35)47-43/h11-16,18-21,24-25H,9-10,17,22-23H2,1-8H3,(H,44,46)(H,45,47)(H,48,50)(H,49,51).
What are the key properties of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]acetamide?
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]acetamide has a molecular weight of 779.04 g/mol, XLogP of 10.15, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-3-methyl-5-propan-2-ylphenyl]methyl]-2-methyl-6-propan-2-ylphenyl]acetamide is sourced from PubChem (CID 17325012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).