tert-butyl N-[3-(2,2-diphenylethylcarbamothioylamino)propyl]-N-[3-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate

C49H66N6O4S2 — CID 46867527

About tert-butyl N-[3-(2,2-diphenylethylcarbamothioylamino)propyl]-N-[3-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate

tert-butyl N-[3-(2,2-diphenylethylcarbamothioylamino)propyl]-N-[3-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate (PubChem CID 46867527) has the molecular formula C49H66N6O4S2 and a molecular weight of 867.24 g/mol. Its IUPAC name is tert-butyl N-[3-(2,2-diphenylethylcarbamothioylamino)propyl]-N-[3-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(2,2-diphenylethylcarbamothioylamino)propyl]-N-[3-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
• PubChem CID: 46867527
• Molecular Formula: C49H66N6O4S2
• Molecular Weight: 867.24 g/mol
• Exact Mass: 866.46
• IUPAC Name: tert-butyl N-[3-(2,2-diphenylethylcarbamothioylamino)propyl]-N-[3-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CCCNC(=S)NCC(c1ccccc1)c1ccccc1)CCCN(CCCNC(=S)NCC(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C49H66N6O4S2/c1-48(2,3)58-46(56)54(32-19-30-50-44(60)52-36-42(38-22-11-7-12-23-38)39-24-13-8-14-25-39)34-21-35-55(47(57)59-49(4,5)6)33-20-31-51-45(61)53-37-43(40-26-15-9-16-27-40)41-28-17-10-18-29-41/h7-18,22-29,42-43H,19-21,30-37H2,1-6H3,(H2,50,52,60)(H2,51,53,61)
• InChIKey: CAKXQMGIZDUUPK-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 107.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.24
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2,2-diphenylethylcarbamothioylamino)propyl]-N-[3-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-(2,2-diphenylethylcarbamothioylamino)propyl]-N-[3-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate (CID 46867527) is tert-butyl N-[3-(2,2-diphenylethylcarbamothioylamino)propyl]-N-[3-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-(2,2-diphenylethylcarbamothioylamino)propyl]-N-[3-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-(2,2-diphenylethylcarbamothioylamino)propyl]-N-[3-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate is CC(C)(C)OC(=O)N(CCCNC(=S)NCC(c1ccccc1)c1ccccc1)CCCN(CCCNC(=S)NCC(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-(2,2-diphenylethylcarbamothioylamino)propyl]-N-[3-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?

The InChIKey is CAKXQMGIZDUUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H66N6O4S2/c1-48(2,3)58-46(56)54(32-19-30-50-44(60)52-36-42(38-22-11-7-12-23-38)39-24-13-8-14-25-39)34-21-35-55(47(57)59-49(4,5)6)33-20-31-51-45(61)53-37-43(40-26-15-9-16-27-40)41-28-17-10-18-29-41/h7-18,22-29,42-43H,19-21,30-37H2,1-6H3,(H2,50,52,60)(H2,51,53,61).

What are the key properties of tert-butyl N-[3-(2,2-diphenylethylcarbamothioylamino)propyl]-N-[3-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?

tert-butyl N-[3-(2,2-diphenylethylcarbamothioylamino)propyl]-N-[3-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate has a molecular weight of 867.24 g/mol, XLogP of 9.22, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(2,2-diphenylethylcarbamothioylamino)propyl]-N-[3-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate is sourced from PubChem (CID 46867527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).