tert-butyl N-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl]-N-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]dodecyl]carbamate

C46H74N4O8 — CID 73347887

About tert-butyl N-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl]-N-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]dodecyl]carbamate

tert-butyl N-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl]-N-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]dodecyl]carbamate (PubChem CID 73347887) has the molecular formula C46H74N4O8 and a molecular weight of 811.12 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl]-N-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]dodecyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl]-N-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]dodecyl]carbamate
• PubChem CID: 73347887
• Molecular Formula: C46H74N4O8
• Molecular Weight: 811.12 g/mol
• Exact Mass: 810.55
• IUPAC Name: tert-butyl N-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl]-N-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]dodecyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CCCCCCCCCCCCN(CCCNC(=O)CCc1ccccc1O)C(=O)OC(C)(C)C)CCCNC(=O)CCc1ccccc1O
• InChI: InChI=1S/C46H74N4O8/c1-45(2,3)57-43(55)49(35-21-31-47-41(53)29-27-37-23-15-17-25-39(37)51)33-19-13-11-9-7-8-10-12-14-20-34-50(44(56)58-46(4,5)6)36-22-32-48-42(54)30-28-38-24-16-18-26-40(38)52/h15-18,23-26,51-52H,7-14,19-22,27-36H2,1-6H3,(H,47,53)(H,48,54)
• InChIKey: SSWZRMJTXGYLMQ-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 157.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.12
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl]-N-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]dodecyl]carbamate?

The IUPAC name of tert-butyl N-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl]-N-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]dodecyl]carbamate (CID 73347887) is tert-butyl N-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl]-N-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]dodecyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl]-N-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]dodecyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl]-N-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]dodecyl]carbamate is CC(C)(C)OC(=O)N(CCCCCCCCCCCCN(CCCNC(=O)CCc1ccccc1O)C(=O)OC(C)(C)C)CCCNC(=O)CCc1ccccc1O.

What is the InChIKey of tert-butyl N-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl]-N-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]dodecyl]carbamate?

The InChIKey is SSWZRMJTXGYLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H74N4O8/c1-45(2,3)57-43(55)49(35-21-31-47-41(53)29-27-37-23-15-17-25-39(37)51)33-19-13-11-9-7-8-10-12-14-20-34-50(44(56)58-46(4,5)6)36-22-32-48-42(54)30-28-38-24-16-18-26-40(38)52/h15-18,23-26,51-52H,7-14,19-22,27-36H2,1-6H3,(H,47,53)(H,48,54).

What are the key properties of tert-butyl N-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl]-N-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]dodecyl]carbamate?

tert-butyl N-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl]-N-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]dodecyl]carbamate has a molecular weight of 811.12 g/mol, XLogP of 9.05, 27 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl]-N-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]dodecyl]carbamate is sourced from PubChem (CID 73347887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).