ditert-butyl 4-[8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-(hydroperoxyamino)-5-methyl-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate

C53H94N2O16 — CID 118490479

About ditert-butyl 4-[8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-(hydroperoxyamino)-5-methyl-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate

ditert-butyl 4-[8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-(hydroperoxyamino)-5-methyl-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (PubChem CID 118490479) has the molecular formula C53H94N2O16 and a molecular weight of 1015.33 g/mol. Its IUPAC name is ditert-butyl 4-[8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-(hydroperoxyamino)-5-methyl-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.

Molecular Properties

• Compound Name: ditert-butyl 4-[8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-(hydroperoxyamino)-5-methyl-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
• PubChem CID: 118490479
• Molecular Formula: C53H94N2O16
• Molecular Weight: 1015.33 g/mol
• Exact Mass: 1014.66
• IUPAC Name: ditert-butyl 4-[8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-(hydroperoxyamino)-5-methyl-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
• SMILES: CC(CCC(=O)CC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)NOO
• InChI: InChI=1S/C53H94N2O16/c1-45(2,3)65-39(58)22-30-52(31-23-40(59)66-46(4,5)6,32-24-41(60)67-47(7,8)9)36-37(56)20-28-51(19,55-71-64)29-21-38(57)54-53(33-25-42(61)68-48(10,11)12,34-26-43(62)69-49(13,14)15)35-27-44(63)70-50(16,17)18/h55,64H,20-36H2,1-19H3,(H,54,57)
• InChIKey: OUGLVZLPKOKXRB-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 245.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.33
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-[8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-(hydroperoxyamino)-5-methyl-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?

The IUPAC name of ditert-butyl 4-[8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-(hydroperoxyamino)-5-methyl-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (CID 118490479) is ditert-butyl 4-[8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-(hydroperoxyamino)-5-methyl-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.

What is the SMILES notation for ditert-butyl 4-[8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-(hydroperoxyamino)-5-methyl-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?

The canonical SMILES for ditert-butyl 4-[8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-(hydroperoxyamino)-5-methyl-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is CC(CCC(=O)CC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)(CCC(=O)NC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)NOO.

What is the InChIKey of ditert-butyl 4-[8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-(hydroperoxyamino)-5-methyl-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?

The InChIKey is OUGLVZLPKOKXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H94N2O16/c1-45(2,3)65-39(58)22-30-52(31-23-40(59)66-46(4,5)6,32-24-41(60)67-47(7,8)9)36-37(56)20-28-51(19,55-71-64)29-21-38(57)54-53(33-25-42(61)68-48(10,11)12,34-26-43(62)69-49(13,14)15)35-27-44(63)70-50(16,17)18/h55,64H,20-36H2,1-19H3,(H,54,57).

What are the key properties of ditert-butyl 4-[8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-(hydroperoxyamino)-5-methyl-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?

ditert-butyl 4-[8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-(hydroperoxyamino)-5-methyl-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate has a molecular weight of 1015.33 g/mol, XLogP of 9.83, 29 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 4-[8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-(hydroperoxyamino)-5-methyl-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is sourced from PubChem (CID 118490479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).