tert-butyl 18-[[(2S)-5-(methylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate

C32H58N2O6 — CID 156645997

About tert-butyl 18-[[(2S)-5-(methylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate

tert-butyl 18-[[(2S)-5-(methylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate (PubChem CID 156645997) has the molecular formula C32H58N2O6 and a molecular weight of 566.82 g/mol. Its IUPAC name is tert-butyl 18-[[(2S)-5-(methylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate.

Molecular Properties

• Compound Name: tert-butyl 18-[[(2S)-5-(methylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate
• PubChem CID: 156645997
• Molecular Formula: C32H58N2O6
• Molecular Weight: 566.82 g/mol
• Exact Mass: 566.43
• IUPAC Name: tert-butyl 18-[[(2S)-5-(methylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate
• SMILES: C=NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H58N2O6/c1-31(2,3)39-29(37)23-21-19-17-15-13-11-9-8-10-12-14-16-18-20-22-28(36)34-26(24-25-27(35)33-7)30(38)40-32(4,5)6/h26H,7-25H2,1-6H3,(H,34,36)/t26-/m0/s1
• InChIKey: SQNYGMRWXRRURS-SANMLTNESA-N
• XLogP: 7.40
• TPSA: 111.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.82
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 18-[[(2S)-5-(methylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate?

The IUPAC name of tert-butyl 18-[[(2S)-5-(methylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate (CID 156645997) is tert-butyl 18-[[(2S)-5-(methylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate.

What is the SMILES notation for tert-butyl 18-[[(2S)-5-(methylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate?

The canonical SMILES for tert-butyl 18-[[(2S)-5-(methylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate is C=NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 18-[[(2S)-5-(methylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate?

The InChIKey is SQNYGMRWXRRURS-SANMLTNESA-N. The full InChI is InChI=1S/C32H58N2O6/c1-31(2,3)39-29(37)23-21-19-17-15-13-11-9-8-10-12-14-16-18-20-22-28(36)34-26(24-25-27(35)33-7)30(38)40-32(4,5)6/h26H,7-25H2,1-6H3,(H,34,36)/t26-/m0/s1.

What are the key properties of tert-butyl 18-[[(2S)-5-(methylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate?

tert-butyl 18-[[(2S)-5-(methylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate has a molecular weight of 566.82 g/mol, XLogP of 7.40, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 18-[[(2S)-5-(methylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate is sourced from PubChem (CID 156645997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).