tert-butyl N-[8-(23-aminotetracosanoylamino)-2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate

C61H120N6O9 — CID 87506355

About tert-butyl N-[8-(23-aminotetracosanoylamino)-2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate

tert-butyl N-[8-(23-aminotetracosanoylamino)-2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate (PubChem CID 87506355) has the molecular formula C61H120N6O9 and a molecular weight of 1081.66 g/mol. Its IUPAC name is tert-butyl N-[8-(23-aminotetracosanoylamino)-2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[8-(23-aminotetracosanoylamino)-2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
• PubChem CID: 87506355
• Molecular Formula: C61H120N6O9
• Molecular Weight: 1081.66 g/mol
• Exact Mass: 1080.91
• IUPAC Name: tert-butyl N-[8-(23-aminotetracosanoylamino)-2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
• SMILES: CC(N)CCCCCCCCCCCCCCCCCCCCCC(=O)NCCCCCCC(CN(CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C61H120N6O9/c1-50(62)41-33-29-27-25-23-21-19-17-15-14-16-18-20-22-24-26-28-30-35-44-53(68)63-45-37-32-31-34-42-51(49-67(57(72)76-61(11,12)13)48-40-39-47-65-55(70)74-59(5,6)7)52(66-56(71)75-60(8,9)10)43-36-38-46-64-54(69)73-58(2,3)4/h50-52H,14-49,62H2,1-13H3,(H,63,68)(H,64,69)(H,65,70)(H,66,71)
• InChIKey: USTSPJOQBAXOGX-UHFFFAOYSA-N
• XLogP: 15.34
• TPSA: 199.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 43
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1081.66
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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 N-[8-(23-aminotetracosanoylamino)-2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?

The IUPAC name of tert-butyl N-[8-(23-aminotetracosanoylamino)-2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate (CID 87506355) is tert-butyl N-[8-(23-aminotetracosanoylamino)-2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[8-(23-aminotetracosanoylamino)-2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?

The canonical SMILES for tert-butyl N-[8-(23-aminotetracosanoylamino)-2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate is CC(N)CCCCCCCCCCCCCCCCCCCCCC(=O)NCCCCCCC(CN(CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[8-(23-aminotetracosanoylamino)-2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?

The InChIKey is USTSPJOQBAXOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H120N6O9/c1-50(62)41-33-29-27-25-23-21-19-17-15-14-16-18-20-22-24-26-28-30-35-44-53(68)63-45-37-32-31-34-42-51(49-67(57(72)76-61(11,12)13)48-40-39-47-65-55(70)74-59(5,6)7)52(66-56(71)75-60(8,9)10)43-36-38-46-64-54(69)73-58(2,3)4/h50-52H,14-49,62H2,1-13H3,(H,63,68)(H,64,69)(H,65,70)(H,66,71).

What are the key properties of tert-butyl N-[8-(23-aminotetracosanoylamino)-2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?

tert-butyl N-[8-(23-aminotetracosanoylamino)-2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate has a molecular weight of 1081.66 g/mol, XLogP of 15.34, 43 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[8-(23-aminotetracosanoylamino)-2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate is sourced from PubChem (CID 87506355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).