methyl 2-[[2,6-bis[3,5-bis[3,5-bis(2,6-dimethylphenyl)phenyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate

C111H101NO3S — CID 177391365

About methyl 2-[[2,6-bis[3,5-bis[3,5-bis(2,6-dimethylphenyl)phenyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate

methyl 2-[[2,6-bis[3,5-bis[3,5-bis(2,6-dimethylphenyl)phenyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate (PubChem CID 177391365) has the molecular formula C111H101NO3S and a molecular weight of 1529.10 g/mol. Its IUPAC name is methyl 2-[[2,6-bis[3,5-bis[3,5-bis(2,6-dimethylphenyl)phenyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[2,6-bis[3,5-bis[3,5-bis(2,6-dimethylphenyl)phenyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate
• PubChem CID: 177391365
• Molecular Formula: C111H101NO3S
• Molecular Weight: 1529.10 g/mol
• Exact Mass: 1527.75
• IUPAC Name: methyl 2-[[2,6-bis[3,5-bis[3,5-bis(2,6-dimethylphenyl)phenyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate
• SMILES: COC(=O)C(CS)NC(=O)c1c(-c2cc(-c3cc(-c4c(C)cccc4C)cc(-c4c(C)cccc4C)c3)cc(-c3cc(-c4c(C)cccc4C)cc(-c4c(C)cccc4C)c3)c2)cccc1-c1cc(-c2cc(-c3c(C)cccc3C)cc(-c3c(C)cccc3C)c2)cc(-c2cc(-c3c(C)cccc3C)cc(-c3c(C)cccc3C)c2)c1
• InChI: InChI=1S/C111H101NO3S/c1-64-27-18-28-65(2)101(64)90-51-84(52-91(59-90)102-66(3)29-19-30-67(102)4)80-45-81(85-53-92(103-68(5)31-20-32-69(103)6)60-93(54-85)104-70(7)33-21-34-71(104)8)48-88(47-80)98-43-26-44-99(109(98)110(113)112-100(63-116)111(114)115-17)89-49-82(86-55-94(105-72(9)35-22-36-73(105)10)61-95(56-86)106-74(11)37-23-38-75(106)12)46-83(50-89)87-57-96(107-76(13)39-24-40-77(107)14)62-97(58-87)108-78(15)41-25-42-79(108)16/h18-62,100,116H,63H2,1-17H3,(H,112,113)
• InChIKey: FUBRHUFROUIPPA-UHFFFAOYSA-N
• XLogP: 29.16
• TPSA: 55.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1529.10
LogP ≤ 5	29.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2,6-bis[3,5-bis[3,5-bis(2,6-dimethylphenyl)phenyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate?

The IUPAC name of methyl 2-[[2,6-bis[3,5-bis[3,5-bis(2,6-dimethylphenyl)phenyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate (CID 177391365) is methyl 2-[[2,6-bis[3,5-bis[3,5-bis(2,6-dimethylphenyl)phenyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate.

What is the SMILES notation for methyl 2-[[2,6-bis[3,5-bis[3,5-bis(2,6-dimethylphenyl)phenyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate?

The canonical SMILES for methyl 2-[[2,6-bis[3,5-bis[3,5-bis(2,6-dimethylphenyl)phenyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate is COC(=O)C(CS)NC(=O)c1c(-c2cc(-c3cc(-c4c(C)cccc4C)cc(-c4c(C)cccc4C)c3)cc(-c3cc(-c4c(C)cccc4C)cc(-c4c(C)cccc4C)c3)c2)cccc1-c1cc(-c2cc(-c3c(C)cccc3C)cc(-c3c(C)cccc3C)c2)cc(-c2cc(-c3c(C)cccc3C)cc(-c3c(C)cccc3C)c2)c1.

What is the InChIKey of methyl 2-[[2,6-bis[3,5-bis[3,5-bis(2,6-dimethylphenyl)phenyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate?

The InChIKey is FUBRHUFROUIPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H101NO3S/c1-64-27-18-28-65(2)101(64)90-51-84(52-91(59-90)102-66(3)29-19-30-67(102)4)80-45-81(85-53-92(103-68(5)31-20-32-69(103)6)60-93(54-85)104-70(7)33-21-34-71(104)8)48-88(47-80)98-43-26-44-99(109(98)110(113)112-100(63-116)111(114)115-17)89-49-82(86-55-94(105-72(9)35-22-36-73(105)10)61-95(56-86)106-74(11)37-23-38-75(106)12)46-83(50-89)87-57-96(107-76(13)39-24-40-77(107)14)62-97(58-87)108-78(15)41-25-42-79(108)16/h18-62,100,116H,63H2,1-17H3,(H,112,113).

What are the key properties of methyl 2-[[2,6-bis[3,5-bis[3,5-bis(2,6-dimethylphenyl)phenyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate?

methyl 2-[[2,6-bis[3,5-bis[3,5-bis(2,6-dimethylphenyl)phenyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate has a molecular weight of 1529.10 g/mol, XLogP of 29.16, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2,6-bis[3,5-bis[3,5-bis(2,6-dimethylphenyl)phenyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate is sourced from PubChem (CID 177391365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).