tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate

C40H82N8O6 — CID 10190757

About tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate

tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate (PubChem CID 10190757) has the molecular formula C40H82N8O6 and a molecular weight of 771.15 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
• PubChem CID: 10190757
• Molecular Formula: C40H82N8O6
• Molecular Weight: 771.15 g/mol
• Exact Mass: 770.64
• IUPAC Name: tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCNCCCCNCCCNC(=O)CCCCCCCCC(=O)NCCCNCCCCNCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C40H82N8O6/c1-39(2,3)53-37(51)47-33-19-29-43-25-15-13-23-41-27-17-31-45-35(49)21-11-9-7-8-10-12-22-36(50)46-32-18-28-42-24-14-16-26-44-30-20-34-48-38(52)54-40(4,5)6/h41-44H,7-34H2,1-6H3,(H,45,49)(H,46,50)(H,47,51)(H,48,52)
• InChIKey: WWEGBHFYLQVQJW-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 182.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 35
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.15
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate (CID 10190757) is tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNCCCCNCCCNC(=O)CCCCCCCCC(=O)NCCCNCCCCNCCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate?

The InChIKey is WWEGBHFYLQVQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H82N8O6/c1-39(2,3)53-37(51)47-33-19-29-43-25-15-13-23-41-27-17-31-45-35(49)21-11-9-7-8-10-12-22-36(50)46-32-18-28-42-24-14-16-26-44-30-20-34-48-38(52)54-40(4,5)6/h41-44H,7-34H2,1-6H3,(H,45,49)(H,46,50)(H,47,51)(H,48,52).

What are the key properties of tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate?

tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate has a molecular weight of 771.15 g/mol, XLogP of 4.87, 35 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate is sourced from PubChem (CID 10190757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).