[6-[4-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]butylamino]-6-oxohexyl] 2,5-bis[(4-butoxybenzoyl)oxy]benzoate

C42H50N2O12 — CID 101393556

About [6-[4-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]butylamino]-6-oxohexyl] 2,5-bis[(4-butoxybenzoyl)oxy]benzoate

[6-[4-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]butylamino]-6-oxohexyl] 2,5-bis[(4-butoxybenzoyl)oxy]benzoate (PubChem CID 101393556) has the molecular formula C42H50N2O12 and a molecular weight of 774.86 g/mol. Its IUPAC name is [6-[4-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]butylamino]-6-oxohexyl] 2,5-bis[(4-butoxybenzoyl)oxy]benzoate.

Molecular Properties

• Compound Name: [6-[4-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]butylamino]-6-oxohexyl] 2,5-bis[(4-butoxybenzoyl)oxy]benzoate
• PubChem CID: 101393556
• Molecular Formula: C42H50N2O12
• Molecular Weight: 774.86 g/mol
• Exact Mass: 774.34
• IUPAC Name: [6-[4-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]butylamino]-6-oxohexyl] 2,5-bis[(4-butoxybenzoyl)oxy]benzoate
• SMILES: CCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCC)cc3)c(C(=O)OCCCCCC(=O)NCCCC[C@@H]3NC(=O)OC3=O)c2)cc1
• InChI: InChI=1S/C42H50N2O12/c1-3-5-25-51-31-18-14-29(15-19-31)38(46)54-33-22-23-36(55-39(47)30-16-20-32(21-17-30)52-26-6-4-2)34(28-33)40(48)53-27-11-7-8-13-37(45)43-24-10-9-12-35-41(49)56-42(50)44-35/h14-23,28,35H,3-13,24-27H2,1-2H3,(H,43,45)(H,44,50)/t35-/m0/s1
• InChIKey: MKOAZPLRIODDCO-DHUJRADRSA-N
• XLogP: 7.12
• TPSA: 181.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.86
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[4-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]butylamino]-6-oxohexyl] 2,5-bis[(4-butoxybenzoyl)oxy]benzoate?

The IUPAC name of [6-[4-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]butylamino]-6-oxohexyl] 2,5-bis[(4-butoxybenzoyl)oxy]benzoate (CID 101393556) is [6-[4-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]butylamino]-6-oxohexyl] 2,5-bis[(4-butoxybenzoyl)oxy]benzoate.

What is the SMILES notation for [6-[4-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]butylamino]-6-oxohexyl] 2,5-bis[(4-butoxybenzoyl)oxy]benzoate?

The canonical SMILES for [6-[4-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]butylamino]-6-oxohexyl] 2,5-bis[(4-butoxybenzoyl)oxy]benzoate is CCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCC)cc3)c(C(=O)OCCCCCC(=O)NCCCC[C@@H]3NC(=O)OC3=O)c2)cc1.

What is the InChIKey of [6-[4-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]butylamino]-6-oxohexyl] 2,5-bis[(4-butoxybenzoyl)oxy]benzoate?

The InChIKey is MKOAZPLRIODDCO-DHUJRADRSA-N. The full InChI is InChI=1S/C42H50N2O12/c1-3-5-25-51-31-18-14-29(15-19-31)38(46)54-33-22-23-36(55-39(47)30-16-20-32(21-17-30)52-26-6-4-2)34(28-33)40(48)53-27-11-7-8-13-37(45)43-24-10-9-12-35-41(49)56-42(50)44-35/h14-23,28,35H,3-13,24-27H2,1-2H3,(H,43,45)(H,44,50)/t35-/m0/s1.

What are the key properties of [6-[4-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]butylamino]-6-oxohexyl] 2,5-bis[(4-butoxybenzoyl)oxy]benzoate?

[6-[4-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]butylamino]-6-oxohexyl] 2,5-bis[(4-butoxybenzoyl)oxy]benzoate has a molecular weight of 774.86 g/mol, XLogP of 7.12, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]butylamino]-6-oxohexyl] 2,5-bis[(4-butoxybenzoyl)oxy]benzoate is sourced from PubChem (CID 101393556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).