tert-butyl 3-amino-4-[[1-[12-[[2-[[2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]dodecylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate

C44H80N6O12 — CID 155093415

About tert-butyl 3-amino-4-[[1-[12-[[2-[[2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]dodecylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate

tert-butyl 3-amino-4-[[1-[12-[[2-[[2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]dodecylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate (PubChem CID 155093415) has the molecular formula C44H80N6O12 and a molecular weight of 885.15 g/mol. Its IUPAC name is tert-butyl 3-amino-4-[[1-[12-[[2-[[2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]dodecylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl 3-amino-4-[[1-[12-[[2-[[2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]dodecylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate
• PubChem CID: 155093415
• Molecular Formula: C44H80N6O12
• Molecular Weight: 885.15 g/mol
• Exact Mass: 884.58
• IUPAC Name: tert-butyl 3-amino-4-[[1-[12-[[2-[[2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]dodecylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate
• SMILES: CC(C)(C)OC(=O)CC(N)C(=O)NC(CC(=O)OC(C)(C)C)C(=O)NCCCCCCCCCCCCNC(=O)C(CC(=O)OC(C)(C)C)NC(=O)C(N)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C44H80N6O12/c1-41(2,3)59-33(51)25-29(45)37(55)49-31(27-35(53)61-43(7,8)9)39(57)47-23-21-19-17-15-13-14-16-18-20-22-24-48-40(58)32(28-36(54)62-44(10,11)12)50-38(56)30(46)26-34(52)60-42(4,5)6/h29-32H,13-28,45-46H2,1-12H3,(H,47,57)(H,48,58)(H,49,55)(H,50,56)
• InChIKey: HAGBRSVRCKKPCQ-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 273.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.15
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-4-[[1-[12-[[2-[[2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]dodecylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate?

The IUPAC name of tert-butyl 3-amino-4-[[1-[12-[[2-[[2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]dodecylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate (CID 155093415) is tert-butyl 3-amino-4-[[1-[12-[[2-[[2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]dodecylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate.

What is the SMILES notation for tert-butyl 3-amino-4-[[1-[12-[[2-[[2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]dodecylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate?

The canonical SMILES for tert-butyl 3-amino-4-[[1-[12-[[2-[[2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]dodecylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate is CC(C)(C)OC(=O)CC(N)C(=O)NC(CC(=O)OC(C)(C)C)C(=O)NCCCCCCCCCCCCNC(=O)C(CC(=O)OC(C)(C)C)NC(=O)C(N)CC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-amino-4-[[1-[12-[[2-[[2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]dodecylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate?

The InChIKey is HAGBRSVRCKKPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H80N6O12/c1-41(2,3)59-33(51)25-29(45)37(55)49-31(27-35(53)61-43(7,8)9)39(57)47-23-21-19-17-15-13-14-16-18-20-22-24-48-40(58)32(28-36(54)62-44(10,11)12)50-38(56)30(46)26-34(52)60-42(4,5)6/h29-32H,13-28,45-46H2,1-12H3,(H,47,57)(H,48,58)(H,49,55)(H,50,56).

What are the key properties of tert-butyl 3-amino-4-[[1-[12-[[2-[[2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]dodecylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate?

tert-butyl 3-amino-4-[[1-[12-[[2-[[2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]dodecylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate has a molecular weight of 885.15 g/mol, XLogP of 3.67, 27 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-amino-4-[[1-[12-[[2-[[2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]dodecylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 155093415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).