3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]carbamic acid

C23H41F3N4O7 — CID 86640908

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]carbamic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]carbamic acid (PubChem CID 86640908) has the molecular formula C23H41F3N4O7 and a molecular weight of 542.60 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]carbamic acid.

Molecular Properties

• Compound Name: 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]carbamic acid
• PubChem CID: 86640908
• Molecular Formula: C23H41F3N4O7
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.29
• IUPAC Name: 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]carbamic acid
• SMILES: CC(C)(C)OC(=O)NCCCN(CCCCN(CCCNC(=O)C(F)(F)F)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C23H41F3N4O7/c1-21(2,3)36-18(32)28-12-10-15-29(19(33)34)13-7-8-14-30(20(35)37-22(4,5)6)16-9-11-27-17(31)23(24,25)26/h7-16H2,1-6H3,(H,27,31)(H,28,32)(H,33,34)
• InChIKey: GVVYYGWEQPWHBT-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]carbamic acid?

The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]carbamic acid (CID 86640908) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]carbamic acid.

What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]carbamic acid?

The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]carbamic acid is CC(C)(C)OC(=O)NCCCN(CCCCN(CCCNC(=O)C(F)(F)F)C(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]carbamic acid?

The InChIKey is GVVYYGWEQPWHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41F3N4O7/c1-21(2,3)36-18(32)28-12-10-15-29(19(33)34)13-7-8-14-30(20(35)37-22(4,5)6)16-9-11-27-17(31)23(24,25)26/h7-16H2,1-6H3,(H,27,31)(H,28,32)(H,33,34).

What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]carbamic acid?

3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]carbamic acid has a molecular weight of 542.60 g/mol, XLogP of 3.97, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]carbamic acid is sourced from PubChem (CID 86640908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).