tert-butyl N-[3-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propyl]carbamate

C19H34F3N5O5 — CID 11213542

IUPACtert-butyl N-[3-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC/N=C(\NCCCNC(=O)OC(C)(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C19H34F3N5O5/c1-17(2,3)31-15(29)25-11-7-9-23-14(27-13(28)19(20,21)22)24-10-8-12-26-16(30)32-18(4,5)6/h7-12H2,1-6H3,(H,25,29)(H,26,30)(H2,23,24,27,28)
InChIKeyLONHIZPBXZHMLV-UHFFFAOYSA-N
MW469.51 g/mol
LogP2.44
Rot. Bonds8

About tert-butyl N-[3-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propyl]carbamate

tert-butyl N-[3-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propyl]carbamate (PubChem CID 11213542) has the molecular formula C19H34F3N5O5 and a molecular weight of 469.51 g/mol. Its IUPAC name is tert-butyl N-[3-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propyl]carbamate
PubChem CID11213542
Molecular FormulaC19H34F3N5O5
Molecular Weight469.51 g/mol
Exact Mass469.25
IUPAC Nametert-butyl N-[3-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC/N=C(\NCCCNC(=O)OC(C)(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C19H34F3N5O5/c1-17(2,3)31-15(29)25-11-7-9-23-14(27-13(28)19(20,21)22)24-10-8-12-26-16(30)32-18(4,5)6/h7-12H2,1-6H3,(H,25,29)(H,26,30)(H2,23,24,27,28)
InChIKeyLONHIZPBXZHMLV-UHFFFAOYSA-N
XLogP2.44
TPSA130.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propyl]carbamate (CID 11213542) is tert-butyl N-[3-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCC/N=C(\NCCCNC(=O)OC(C)(C)C)NC(=O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[3-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propyl]carbamate?
The InChIKey is LONHIZPBXZHMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34F3N5O5/c1-17(2,3)31-15(29)25-11-7-9-23-14(27-13(28)19(20,21)22)24-10-8-12-26-16(30)32-18(4,5)6/h7-12H2,1-6H3,(H,25,29)(H,26,30)(H2,23,24,27,28).
What are the key properties of tert-butyl N-[3-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propyl]carbamate?
tert-butyl N-[3-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propyl]carbamate has a molecular weight of 469.51 g/mol, XLogP of 2.44, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propyl]carbamate is sourced from PubChem (CID 11213542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).