methyl 3-[3-[7-(2-hydroxyethylsulfanyl)-2,6,6-trimethyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxoheptan-2-yl]phenyl]propanoate

C28H46N2O6S — CID 174261468

About methyl 3-[3-[7-(2-hydroxyethylsulfanyl)-2,6,6-trimethyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxoheptan-2-yl]phenyl]propanoate

methyl 3-[3-[7-(2-hydroxyethylsulfanyl)-2,6,6-trimethyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxoheptan-2-yl]phenyl]propanoate (PubChem CID 174261468) has the molecular formula C28H46N2O6S and a molecular weight of 538.75 g/mol. Its IUPAC name is methyl 3-[3-[7-(2-hydroxyethylsulfanyl)-2,6,6-trimethyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxoheptan-2-yl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[3-[7-(2-hydroxyethylsulfanyl)-2,6,6-trimethyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxoheptan-2-yl]phenyl]propanoate
• PubChem CID: 174261468
• Molecular Formula: C28H46N2O6S
• Molecular Weight: 538.75 g/mol
• Exact Mass: 538.31
• IUPAC Name: methyl 3-[3-[7-(2-hydroxyethylsulfanyl)-2,6,6-trimethyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxoheptan-2-yl]phenyl]propanoate
• SMILES: COC(=O)CCc1cccc(C(C)(CCCC(C)(C)CSCCO)C(=O)NN(C)C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C28H46N2O6S/c1-26(2,3)36-25(34)30(7)29-24(33)28(6,16-10-15-27(4,5)20-37-18-17-31)22-12-9-11-21(19-22)13-14-23(32)35-8/h9,11-12,19,31H,10,13-18,20H2,1-8H3,(H,29,33)
• InChIKey: YTAWPFUFUZXBDE-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.75
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[7-(2-hydroxyethylsulfanyl)-2,6,6-trimethyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxoheptan-2-yl]phenyl]propanoate?

The IUPAC name of methyl 3-[3-[7-(2-hydroxyethylsulfanyl)-2,6,6-trimethyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxoheptan-2-yl]phenyl]propanoate (CID 174261468) is methyl 3-[3-[7-(2-hydroxyethylsulfanyl)-2,6,6-trimethyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxoheptan-2-yl]phenyl]propanoate.

What is the SMILES notation for methyl 3-[3-[7-(2-hydroxyethylsulfanyl)-2,6,6-trimethyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxoheptan-2-yl]phenyl]propanoate?

The canonical SMILES for methyl 3-[3-[7-(2-hydroxyethylsulfanyl)-2,6,6-trimethyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxoheptan-2-yl]phenyl]propanoate is COC(=O)CCc1cccc(C(C)(CCCC(C)(C)CSCCO)C(=O)NN(C)C(=O)OC(C)(C)C)c1.

What is the InChIKey of methyl 3-[3-[7-(2-hydroxyethylsulfanyl)-2,6,6-trimethyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxoheptan-2-yl]phenyl]propanoate?

The InChIKey is YTAWPFUFUZXBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N2O6S/c1-26(2,3)36-25(34)30(7)29-24(33)28(6,16-10-15-27(4,5)20-37-18-17-31)22-12-9-11-21(19-22)13-14-23(32)35-8/h9,11-12,19,31H,10,13-18,20H2,1-8H3,(H,29,33).

What are the key properties of methyl 3-[3-[7-(2-hydroxyethylsulfanyl)-2,6,6-trimethyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxoheptan-2-yl]phenyl]propanoate?

methyl 3-[3-[7-(2-hydroxyethylsulfanyl)-2,6,6-trimethyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxoheptan-2-yl]phenyl]propanoate has a molecular weight of 538.75 g/mol, XLogP of 4.87, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[7-(2-hydroxyethylsulfanyl)-2,6,6-trimethyl-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxoheptan-2-yl]phenyl]propanoate is sourced from PubChem (CID 174261468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).