tert-butyl N-[3-(2,2-diphenylethylcarbamothioylamino)propyl]-N-[4-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate

C50H68N6O4S2 — CID 46867526

About tert-butyl N-[3-(2,2-diphenylethylcarbamothioylamino)propyl]-N-[4-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate

tert-butyl N-[3-(2,2-diphenylethylcarbamothioylamino)propyl]-N-[4-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate (PubChem CID 46867526) has the molecular formula C50H68N6O4S2 and a molecular weight of 881.27 g/mol. Its IUPAC name is tert-butyl N-[3-(2,2-diphenylethylcarbamothioylamino)propyl]-N-[4-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(2,2-diphenylethylcarbamothioylamino)propyl]-N-[4-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate
• PubChem CID: 46867526
• Molecular Formula: C50H68N6O4S2
• Molecular Weight: 881.27 g/mol
• Exact Mass: 880.47
• IUPAC Name: tert-butyl N-[3-(2,2-diphenylethylcarbamothioylamino)propyl]-N-[4-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CCCCN(CCCNC(=S)NCC(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C)CCCNC(=S)NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C50H68N6O4S2/c1-49(2,3)59-47(57)55(35-21-31-51-45(61)53-37-43(39-23-11-7-12-24-39)40-25-13-8-14-26-40)33-19-20-34-56(48(58)60-50(4,5)6)36-22-32-52-46(62)54-38-44(41-27-15-9-16-28-41)42-29-17-10-18-30-42/h7-18,23-30,43-44H,19-22,31-38H2,1-6H3,(H2,51,53,61)(H2,52,54,62)
• InChIKey: GNXCHTAGOJCNCW-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 107.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.27
LogP ≤ 5	9.61
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-[4-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate?

The IUPAC name of tert-butyl N-[3-(2,2-diphenylethylcarbamothioylamino)propyl]-N-[4-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate (CID 46867526) is tert-butyl N-[3-(2,2-diphenylethylcarbamothioylamino)propyl]-N-[4-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-(2,2-diphenylethylcarbamothioylamino)propyl]-N-[4-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate?

The canonical SMILES for tert-butyl N-[3-(2,2-diphenylethylcarbamothioylamino)propyl]-N-[4-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate is CC(C)(C)OC(=O)N(CCCCN(CCCNC(=S)NCC(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C)CCCNC(=S)NCC(c1ccccc1)c1ccccc1.

What is the InChIKey of tert-butyl N-[3-(2,2-diphenylethylcarbamothioylamino)propyl]-N-[4-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate?

The InChIKey is GNXCHTAGOJCNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H68N6O4S2/c1-49(2,3)59-47(57)55(35-21-31-51-45(61)53-37-43(39-23-11-7-12-24-39)40-25-13-8-14-26-40)33-19-20-34-56(48(58)60-50(4,5)6)36-22-32-52-46(62)54-38-44(41-27-15-9-16-28-41)42-29-17-10-18-30-42/h7-18,23-30,43-44H,19-22,31-38H2,1-6H3,(H2,51,53,61)(H2,52,54,62).

What are the key properties of tert-butyl N-[3-(2,2-diphenylethylcarbamothioylamino)propyl]-N-[4-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate?

tert-butyl N-[3-(2,2-diphenylethylcarbamothioylamino)propyl]-N-[4-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate has a molecular weight of 881.27 g/mol, XLogP of 9.61, 21 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-[4-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate is sourced from PubChem (CID 46867526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).