tert-butyl N-[3-[3-[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]butylamino]propylamino]-3-oxopropyl]carbamate

C26H52N6O6 — CID 10875262

About tert-butyl N-[3-[3-[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]butylamino]propylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[3-[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]butylamino]propylamino]-3-oxopropyl]carbamate (PubChem CID 10875262) has the molecular formula C26H52N6O6 and a molecular weight of 544.74 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]butylamino]propylamino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]butylamino]propylamino]-3-oxopropyl]carbamate
• PubChem CID: 10875262
• Molecular Formula: C26H52N6O6
• Molecular Weight: 544.74 g/mol
• Exact Mass: 544.39
• IUPAC Name: tert-butyl N-[3-[3-[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]butylamino]propylamino]-3-oxopropyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCC(=O)NCCCNCCCCNCCCNC(=O)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H52N6O6/c1-25(2,3)37-23(35)31-19-11-21(33)29-17-9-15-27-13-7-8-14-28-16-10-18-30-22(34)12-20-32-24(36)38-26(4,5)6/h27-28H,7-20H2,1-6H3,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
• InChIKey: JEGNPMDMCCKXQZ-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 158.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.74
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	6
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 N-[3-[3-[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]butylamino]propylamino]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[3-[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]butylamino]propylamino]-3-oxopropyl]carbamate (CID 10875262) is tert-butyl N-[3-[3-[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]butylamino]propylamino]-3-oxopropyl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-[3-[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]butylamino]propylamino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NCCCNCCCCNCCCNC(=O)CCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-[3-[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]butylamino]propylamino]-3-oxopropyl]carbamate?

The InChIKey is JEGNPMDMCCKXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52N6O6/c1-25(2,3)37-23(35)31-19-11-21(33)29-17-9-15-27-13-7-8-14-28-16-10-18-30-22(34)12-20-32-24(36)38-26(4,5)6/h27-28H,7-20H2,1-6H3,(H,29,33)(H,30,34)(H,31,35)(H,32,36).

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

tert-butyl N-[3-[3-[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]butylamino]propylamino]-3-oxopropyl]carbamate has a molecular weight of 544.74 g/mol, XLogP of 1.79, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]butylamino]propylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 10875262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).