tert-butyl N-[[2-[benzyl(methyl)amino]-5-[carbamoyl(sulfanyl)amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C26H36N4O5S — CID 91389025

About tert-butyl N-[[2-[benzyl(methyl)amino]-5-[carbamoyl(sulfanyl)amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[2-[benzyl(methyl)amino]-5-[carbamoyl(sulfanyl)amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 91389025) has the molecular formula C26H36N4O5S and a molecular weight of 516.66 g/mol. Its IUPAC name is tert-butyl N-[[2-[benzyl(methyl)amino]-5-[carbamoyl(sulfanyl)amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-[benzyl(methyl)amino]-5-[carbamoyl(sulfanyl)amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 91389025
• Molecular Formula: C26H36N4O5S
• Molecular Weight: 516.66 g/mol
• Exact Mass: 516.24
• IUPAC Name: tert-butyl N-[[2-[benzyl(methyl)amino]-5-[carbamoyl(sulfanyl)amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CN(Cc1ccccc1)c1ccc(N(S)C(N)=O)cc1CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H36N4O5S/c1-25(2,3)34-23(32)29(24(33)35-26(4,5)6)17-19-15-20(30(36)22(27)31)13-14-21(19)28(7)16-18-11-9-8-10-12-18/h8-15,36H,16-17H2,1-7H3,(H2,27,31)
• InChIKey: ZBGZIJOOOGQOJT-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 105.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.66
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[benzyl(methyl)amino]-5-[carbamoyl(sulfanyl)amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[[2-[benzyl(methyl)amino]-5-[carbamoyl(sulfanyl)amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 91389025) is tert-butyl N-[[2-[benzyl(methyl)amino]-5-[carbamoyl(sulfanyl)amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[[2-[benzyl(methyl)amino]-5-[carbamoyl(sulfanyl)amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[[2-[benzyl(methyl)amino]-5-[carbamoyl(sulfanyl)amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CN(Cc1ccccc1)c1ccc(N(S)C(N)=O)cc1CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[2-[benzyl(methyl)amino]-5-[carbamoyl(sulfanyl)amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is ZBGZIJOOOGQOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O5S/c1-25(2,3)34-23(32)29(24(33)35-26(4,5)6)17-19-15-20(30(36)22(27)31)13-14-21(19)28(7)16-18-11-9-8-10-12-18/h8-15,36H,16-17H2,1-7H3,(H2,27,31).

What are the key properties of tert-butyl N-[[2-[benzyl(methyl)amino]-5-[carbamoyl(sulfanyl)amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[[2-[benzyl(methyl)amino]-5-[carbamoyl(sulfanyl)amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 516.66 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-[benzyl(methyl)amino]-5-[carbamoyl(sulfanyl)amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 91389025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).