tert-butyl 4-amino-5-[[1-[6-(dodecanoylamino)hexylamino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate

C36H68N4O7 — CID 166081975

About tert-butyl 4-amino-5-[[1-[6-(dodecanoylamino)hexylamino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate

tert-butyl 4-amino-5-[[1-[6-(dodecanoylamino)hexylamino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate (PubChem CID 166081975) has the molecular formula C36H68N4O7 and a molecular weight of 668.96 g/mol. Its IUPAC name is tert-butyl 4-amino-5-[[1-[6-(dodecanoylamino)hexylamino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl 4-amino-5-[[1-[6-(dodecanoylamino)hexylamino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 166081975
• Molecular Formula: C36H68N4O7
• Molecular Weight: 668.96 g/mol
• Exact Mass: 668.51
• IUPAC Name: tert-butyl 4-amino-5-[[1-[6-(dodecanoylamino)hexylamino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
• SMILES: CCCCCCCCCCCC(=O)NCCCCCCNC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C(N)CCC(=O)OC(C)(C)C
• InChI: InChI=1S/C36H68N4O7/c1-8-9-10-11-12-13-14-15-18-21-30(41)38-26-19-16-17-20-27-39-34(45)29(23-25-32(43)47-36(5,6)7)40-33(44)28(37)22-24-31(42)46-35(2,3)4/h28-29H,8-27,37H2,1-7H3,(H,38,41)(H,39,45)(H,40,44)
• InChIKey: MQDVEVXNCFWZOJ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 165.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.96
LogP ≤ 5	5.76
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 4-amino-5-[[1-[6-(dodecanoylamino)hexylamino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of tert-butyl 4-amino-5-[[1-[6-(dodecanoylamino)hexylamino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate (CID 166081975) is tert-butyl 4-amino-5-[[1-[6-(dodecanoylamino)hexylamino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl 4-amino-5-[[1-[6-(dodecanoylamino)hexylamino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for tert-butyl 4-amino-5-[[1-[6-(dodecanoylamino)hexylamino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate is CCCCCCCCCCCC(=O)NCCCCCCNC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C(N)CCC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-amino-5-[[1-[6-(dodecanoylamino)hexylamino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate?

The InChIKey is MQDVEVXNCFWZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68N4O7/c1-8-9-10-11-12-13-14-15-18-21-30(41)38-26-19-16-17-20-27-39-34(45)29(23-25-32(43)47-36(5,6)7)40-33(44)28(37)22-24-31(42)46-35(2,3)4/h28-29H,8-27,37H2,1-7H3,(H,38,41)(H,39,45)(H,40,44).

What are the key properties of tert-butyl 4-amino-5-[[1-[6-(dodecanoylamino)hexylamino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate?

tert-butyl 4-amino-5-[[1-[6-(dodecanoylamino)hexylamino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate has a molecular weight of 668.96 g/mol, XLogP of 5.76, 26 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-amino-5-[[1-[6-(dodecanoylamino)hexylamino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 166081975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).