tert-butyl [2,6-ditert-butyl-4-[3-[[10-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-8-oxodecyl]amino]-3-oxopropyl]phenyl] carbonate

C51H81NO8 — CID 158061096

About tert-butyl [2,6-ditert-butyl-4-[3-[[10-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-8-oxodecyl]amino]-3-oxopropyl]phenyl] carbonate

tert-butyl [2,6-ditert-butyl-4-[3-[[10-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-8-oxodecyl]amino]-3-oxopropyl]phenyl] carbonate (PubChem CID 158061096) has the molecular formula C51H81NO8 and a molecular weight of 836.21 g/mol. Its IUPAC name is tert-butyl [2,6-ditert-butyl-4-[3-[[10-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-8-oxodecyl]amino]-3-oxopropyl]phenyl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [2,6-ditert-butyl-4-[3-[[10-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-8-oxodecyl]amino]-3-oxopropyl]phenyl] carbonate
• PubChem CID: 158061096
• Molecular Formula: C51H81NO8
• Molecular Weight: 836.21 g/mol
• Exact Mass: 835.60
• IUPAC Name: tert-butyl [2,6-ditert-butyl-4-[3-[[10-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-8-oxodecyl]amino]-3-oxopropyl]phenyl] carbonate
• SMILES: CC(C)(C)OC(=O)Oc1c(C(C)(C)C)cc(CCC(=O)CCCCCCCNC(=O)CCc2cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c2)cc1C(C)(C)C
• InChI: InChI=1S/C51H81NO8/c1-46(2,3)37-30-34(31-38(47(4,5)6)42(37)57-44(55)59-50(13,14)15)25-27-36(53)24-22-20-19-21-23-29-52-41(54)28-26-35-32-39(48(7,8)9)43(40(33-35)49(10,11)12)58-45(56)60-51(16,17)18/h30-33H,19-29H2,1-18H3,(H,52,54)
• InChIKey: DIYUYIXQESXNLA-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 117.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.21
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2,6-ditert-butyl-4-[3-[[10-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-8-oxodecyl]amino]-3-oxopropyl]phenyl] carbonate?

The IUPAC name of tert-butyl [2,6-ditert-butyl-4-[3-[[10-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-8-oxodecyl]amino]-3-oxopropyl]phenyl] carbonate (CID 158061096) is tert-butyl [2,6-ditert-butyl-4-[3-[[10-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-8-oxodecyl]amino]-3-oxopropyl]phenyl] carbonate.

What is the SMILES notation for tert-butyl [2,6-ditert-butyl-4-[3-[[10-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-8-oxodecyl]amino]-3-oxopropyl]phenyl] carbonate?

The canonical SMILES for tert-butyl [2,6-ditert-butyl-4-[3-[[10-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-8-oxodecyl]amino]-3-oxopropyl]phenyl] carbonate is CC(C)(C)OC(=O)Oc1c(C(C)(C)C)cc(CCC(=O)CCCCCCCNC(=O)CCc2cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c2)cc1C(C)(C)C.

What is the InChIKey of tert-butyl [2,6-ditert-butyl-4-[3-[[10-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-8-oxodecyl]amino]-3-oxopropyl]phenyl] carbonate?

The InChIKey is DIYUYIXQESXNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H81NO8/c1-46(2,3)37-30-34(31-38(47(4,5)6)42(37)57-44(55)59-50(13,14)15)25-27-36(53)24-22-20-19-21-23-29-52-41(54)28-26-35-32-39(48(7,8)9)43(40(33-35)49(10,11)12)58-45(56)60-51(16,17)18/h30-33H,19-29H2,1-18H3,(H,52,54).

What are the key properties of tert-butyl [2,6-ditert-butyl-4-[3-[[10-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-8-oxodecyl]amino]-3-oxopropyl]phenyl] carbonate?

tert-butyl [2,6-ditert-butyl-4-[3-[[10-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-8-oxodecyl]amino]-3-oxopropyl]phenyl] carbonate has a molecular weight of 836.21 g/mol, XLogP of 13.10, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [2,6-ditert-butyl-4-[3-[[10-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-8-oxodecyl]amino]-3-oxopropyl]phenyl] carbonate is sourced from PubChem (CID 158061096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).