[4-methyl-1-[[1-[[1-(methylideneamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxooctan-3-yl] 3-[[4-[1-dodecylsulfanyl-2-(4-hydroxy-2,3,5-trimethylanilino)-2-oxoethyl]phenyl]methyl]pentanoate

C57H84N4O7S — CID 123264029

About [4-methyl-1-[[1-[[1-(methylideneamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxooctan-3-yl] 3-[[4-[1-dodecylsulfanyl-2-(4-hydroxy-2,3,5-trimethylanilino)-2-oxoethyl]phenyl]methyl]pentanoate

[4-methyl-1-[[1-[[1-(methylideneamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxooctan-3-yl] 3-[[4-[1-dodecylsulfanyl-2-(4-hydroxy-2,3,5-trimethylanilino)-2-oxoethyl]phenyl]methyl]pentanoate (PubChem CID 123264029) has the molecular formula C57H84N4O7S and a molecular weight of 969.39 g/mol. Its IUPAC name is [4-methyl-1-[[1-[[1-(methylideneamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxooctan-3-yl] 3-[[4-[1-dodecylsulfanyl-2-(4-hydroxy-2,3,5-trimethylanilino)-2-oxoethyl]phenyl]methyl]pentanoate.

Molecular Properties

• Compound Name: [4-methyl-1-[[1-[[1-(methylideneamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxooctan-3-yl] 3-[[4-[1-dodecylsulfanyl-2-(4-hydroxy-2,3,5-trimethylanilino)-2-oxoethyl]phenyl]methyl]pentanoate
• PubChem CID: 123264029
• Molecular Formula: C57H84N4O7S
• Molecular Weight: 969.39 g/mol
• Exact Mass: 968.61
• IUPAC Name: [4-methyl-1-[[1-[[1-(methylideneamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxooctan-3-yl] 3-[[4-[1-dodecylsulfanyl-2-(4-hydroxy-2,3,5-trimethylanilino)-2-oxoethyl]phenyl]methyl]pentanoate
• SMILES: C=NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)CC(OC(=O)CC(CC)Cc1ccc(C(SCCCCCCCCCCCC)C(=O)Nc2cc(C)c(O)c(C)c2C)cc1)C(C)CCCC
• InChI: InChI=1S/C57H84N4O7S/c1-10-13-15-16-17-18-19-20-21-25-33-69-54(57(67)61-48-34-40(5)53(64)42(7)41(48)6)47-31-29-46(30-32-47)35-44(12-3)37-52(63)68-50(39(4)26-14-11-2)38-51(62)60-49(36-45-27-23-22-24-28-45)56(66)59-43(8)55(65)58-9/h22-24,27-32,34,39,43-44,49-50,54,64H,9-21,25-26,33,35-38H2,1-8H3,(H,59,66)(H,60,62)(H,61,67)
• InChIKey: PISDSILKJMGLKN-UHFFFAOYSA-N
• XLogP: 12.20
• TPSA: 163.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 33
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.39
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-[[1-[[1-(methylideneamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxooctan-3-yl] 3-[[4-[1-dodecylsulfanyl-2-(4-hydroxy-2,3,5-trimethylanilino)-2-oxoethyl]phenyl]methyl]pentanoate?

The IUPAC name of [4-methyl-1-[[1-[[1-(methylideneamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxooctan-3-yl] 3-[[4-[1-dodecylsulfanyl-2-(4-hydroxy-2,3,5-trimethylanilino)-2-oxoethyl]phenyl]methyl]pentanoate (CID 123264029) is [4-methyl-1-[[1-[[1-(methylideneamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxooctan-3-yl] 3-[[4-[1-dodecylsulfanyl-2-(4-hydroxy-2,3,5-trimethylanilino)-2-oxoethyl]phenyl]methyl]pentanoate.

What is the SMILES notation for [4-methyl-1-[[1-[[1-(methylideneamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxooctan-3-yl] 3-[[4-[1-dodecylsulfanyl-2-(4-hydroxy-2,3,5-trimethylanilino)-2-oxoethyl]phenyl]methyl]pentanoate?

The canonical SMILES for [4-methyl-1-[[1-[[1-(methylideneamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxooctan-3-yl] 3-[[4-[1-dodecylsulfanyl-2-(4-hydroxy-2,3,5-trimethylanilino)-2-oxoethyl]phenyl]methyl]pentanoate is C=NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)CC(OC(=O)CC(CC)Cc1ccc(C(SCCCCCCCCCCCC)C(=O)Nc2cc(C)c(O)c(C)c2C)cc1)C(C)CCCC.

What is the InChIKey of [4-methyl-1-[[1-[[1-(methylideneamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxooctan-3-yl] 3-[[4-[1-dodecylsulfanyl-2-(4-hydroxy-2,3,5-trimethylanilino)-2-oxoethyl]phenyl]methyl]pentanoate?

The InChIKey is PISDSILKJMGLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H84N4O7S/c1-10-13-15-16-17-18-19-20-21-25-33-69-54(57(67)61-48-34-40(5)53(64)42(7)41(48)6)47-31-29-46(30-32-47)35-44(12-3)37-52(63)68-50(39(4)26-14-11-2)38-51(62)60-49(36-45-27-23-22-24-28-45)56(66)59-43(8)55(65)58-9/h22-24,27-32,34,39,43-44,49-50,54,64H,9-21,25-26,33,35-38H2,1-8H3,(H,59,66)(H,60,62)(H,61,67).

What are the key properties of [4-methyl-1-[[1-[[1-(methylideneamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxooctan-3-yl] 3-[[4-[1-dodecylsulfanyl-2-(4-hydroxy-2,3,5-trimethylanilino)-2-oxoethyl]phenyl]methyl]pentanoate?

[4-methyl-1-[[1-[[1-(methylideneamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxooctan-3-yl] 3-[[4-[1-dodecylsulfanyl-2-(4-hydroxy-2,3,5-trimethylanilino)-2-oxoethyl]phenyl]methyl]pentanoate has a molecular weight of 969.39 g/mol, XLogP of 12.20, 33 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methyl-1-[[1-[[1-(methylideneamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxooctan-3-yl] 3-[[4-[1-dodecylsulfanyl-2-(4-hydroxy-2,3,5-trimethylanilino)-2-oxoethyl]phenyl]methyl]pentanoate is sourced from PubChem (CID 123264029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).