tert-butyl N-[[3-amino-5-[4-(1,3-dioxoisoindol-2-yl)butyl-methylamino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate

C26H34N4O5S — CID 129023350

About tert-butyl N-[[3-amino-5-[4-(1,3-dioxoisoindol-2-yl)butyl-methylamino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate

tert-butyl N-[[3-amino-5-[4-(1,3-dioxoisoindol-2-yl)butyl-methylamino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 129023350) has the molecular formula C26H34N4O5S and a molecular weight of 514.65 g/mol. Its IUPAC name is tert-butyl N-[[3-amino-5-[4-(1,3-dioxoisoindol-2-yl)butyl-methylamino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-amino-5-[4-(1,3-dioxoisoindol-2-yl)butyl-methylamino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
• PubChem CID: 129023350
• Molecular Formula: C26H34N4O5S
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.22
• IUPAC Name: tert-butyl N-[[3-amino-5-[4-(1,3-dioxoisoindol-2-yl)butyl-methylamino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
• SMILES: CN(CCCCN1C(=O)c2ccccc2C1=O)c1cc(N)cc(CS(C)(=O)=NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C26H34N4O5S/c1-26(2,3)35-25(33)28-36(5,34)17-18-14-19(27)16-20(15-18)29(4)12-8-9-13-30-23(31)21-10-6-7-11-22(21)24(30)32/h6-7,10-11,14-16H,8-9,12-13,17,27H2,1-5H3
• InChIKey: OXXKHDIPBTXPDJ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 122.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-amino-5-[4-(1,3-dioxoisoindol-2-yl)butyl-methylamino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?

The IUPAC name of tert-butyl N-[[3-amino-5-[4-(1,3-dioxoisoindol-2-yl)butyl-methylamino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate (CID 129023350) is tert-butyl N-[[3-amino-5-[4-(1,3-dioxoisoindol-2-yl)butyl-methylamino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate.

What is the SMILES notation for tert-butyl N-[[3-amino-5-[4-(1,3-dioxoisoindol-2-yl)butyl-methylamino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?

The canonical SMILES for tert-butyl N-[[3-amino-5-[4-(1,3-dioxoisoindol-2-yl)butyl-methylamino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate is CN(CCCCN1C(=O)c2ccccc2C1=O)c1cc(N)cc(CS(C)(=O)=NC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[[3-amino-5-[4-(1,3-dioxoisoindol-2-yl)butyl-methylamino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?

The InChIKey is OXXKHDIPBTXPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O5S/c1-26(2,3)35-25(33)28-36(5,34)17-18-14-19(27)16-20(15-18)29(4)12-8-9-13-30-23(31)21-10-6-7-11-22(21)24(30)32/h6-7,10-11,14-16H,8-9,12-13,17,27H2,1-5H3.

What are the key properties of tert-butyl N-[[3-amino-5-[4-(1,3-dioxoisoindol-2-yl)butyl-methylamino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?

tert-butyl N-[[3-amino-5-[4-(1,3-dioxoisoindol-2-yl)butyl-methylamino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 514.65 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-amino-5-[4-(1,3-dioxoisoindol-2-yl)butyl-methylamino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 129023350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).