tert-butyl N-[3-(3,3-diphenylpropylcarbamothioylamino)propyl]-N-[7-[3-(3,3-diphenylpropylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptyl]carbamate

C55H78N6O4S2 — CID 46867399

About tert-butyl N-[3-(3,3-diphenylpropylcarbamothioylamino)propyl]-N-[7-[3-(3,3-diphenylpropylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptyl]carbamate

tert-butyl N-[3-(3,3-diphenylpropylcarbamothioylamino)propyl]-N-[7-[3-(3,3-diphenylpropylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptyl]carbamate (PubChem CID 46867399) has the molecular formula C55H78N6O4S2 and a molecular weight of 951.40 g/mol. Its IUPAC name is tert-butyl N-[3-(3,3-diphenylpropylcarbamothioylamino)propyl]-N-[7-[3-(3,3-diphenylpropylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(3,3-diphenylpropylcarbamothioylamino)propyl]-N-[7-[3-(3,3-diphenylpropylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptyl]carbamate
• PubChem CID: 46867399
• Molecular Formula: C55H78N6O4S2
• Molecular Weight: 951.40 g/mol
• Exact Mass: 950.55
• IUPAC Name: tert-butyl N-[3-(3,3-diphenylpropylcarbamothioylamino)propyl]-N-[7-[3-(3,3-diphenylpropylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CCCCCCCN(CCCNC(=S)NCCC(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C)CCCNC(=S)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C55H78N6O4S2/c1-54(2,3)64-52(62)60(42-24-36-56-50(66)58-38-34-48(44-26-14-10-15-27-44)45-28-16-11-17-29-45)40-22-8-7-9-23-41-61(53(63)65-55(4,5)6)43-25-37-57-51(67)59-39-35-49(46-30-18-12-19-31-46)47-32-20-13-21-33-47/h10-21,26-33,48-49H,7-9,22-25,34-43H2,1-6H3,(H2,56,58,66)(H2,57,59,67)
• InChIKey: YVYNKYBVGWCKRE-UHFFFAOYSA-N
• XLogP: 11.56
• TPSA: 107.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.40
LogP ≤ 5	11.56
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-(3,3-diphenylpropylcarbamothioylamino)propyl]-N-[7-[3-(3,3-diphenylpropylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptyl]carbamate?

The IUPAC name of tert-butyl N-[3-(3,3-diphenylpropylcarbamothioylamino)propyl]-N-[7-[3-(3,3-diphenylpropylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptyl]carbamate (CID 46867399) is tert-butyl N-[3-(3,3-diphenylpropylcarbamothioylamino)propyl]-N-[7-[3-(3,3-diphenylpropylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-(3,3-diphenylpropylcarbamothioylamino)propyl]-N-[7-[3-(3,3-diphenylpropylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptyl]carbamate?

The canonical SMILES for tert-butyl N-[3-(3,3-diphenylpropylcarbamothioylamino)propyl]-N-[7-[3-(3,3-diphenylpropylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptyl]carbamate is CC(C)(C)OC(=O)N(CCCCCCCN(CCCNC(=S)NCCC(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C)CCCNC(=S)NCCC(c1ccccc1)c1ccccc1.

What is the InChIKey of tert-butyl N-[3-(3,3-diphenylpropylcarbamothioylamino)propyl]-N-[7-[3-(3,3-diphenylpropylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptyl]carbamate?

The InChIKey is YVYNKYBVGWCKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H78N6O4S2/c1-54(2,3)64-52(62)60(42-24-36-56-50(66)58-38-34-48(44-26-14-10-15-27-44)45-28-16-11-17-29-45)40-22-8-7-9-23-41-61(53(63)65-55(4,5)6)43-25-37-57-51(67)59-39-35-49(46-30-18-12-19-31-46)47-32-20-13-21-33-47/h10-21,26-33,48-49H,7-9,22-25,34-43H2,1-6H3,(H2,56,58,66)(H2,57,59,67).

What are the key properties of tert-butyl N-[3-(3,3-diphenylpropylcarbamothioylamino)propyl]-N-[7-[3-(3,3-diphenylpropylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptyl]carbamate?

tert-butyl N-[3-(3,3-diphenylpropylcarbamothioylamino)propyl]-N-[7-[3-(3,3-diphenylpropylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptyl]carbamate has a molecular weight of 951.40 g/mol, XLogP of 11.56, 26 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(3,3-diphenylpropylcarbamothioylamino)propyl]-N-[7-[3-(3,3-diphenylpropylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptyl]carbamate is sourced from PubChem (CID 46867399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).