tert-butyl N-[2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]ethyl]carbamate

C17H30F3N5O5 — CID 11316642

IUPACtert-butyl N-[2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC/N=C(\NCCNC(=O)OC(C)(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C17H30F3N5O5/c1-15(2,3)29-13(27)23-9-7-21-12(25-11(26)17(18,19)20)22-8-10-24-14(28)30-16(4,5)6/h7-10H2,1-6H3,(H,23,27)(H,24,28)(H2,21,22,25,26)
InChIKeyXUWHLHLWJSJVCJ-UHFFFAOYSA-N
MW441.45 g/mol
LogP1.66
Rot. Bonds6

About tert-butyl N-[2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]ethyl]carbamate

tert-butyl N-[2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]ethyl]carbamate (PubChem CID 11316642) has the molecular formula C17H30F3N5O5 and a molecular weight of 441.45 g/mol. Its IUPAC name is tert-butyl N-[2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]ethyl]carbamate
PubChem CID11316642
Molecular FormulaC17H30F3N5O5
Molecular Weight441.45 g/mol
Exact Mass441.22
IUPAC Nametert-butyl N-[2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC/N=C(\NCCNC(=O)OC(C)(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C17H30F3N5O5/c1-15(2,3)29-13(27)23-9-7-21-12(25-11(26)17(18,19)20)22-8-10-24-14(28)30-16(4,5)6/h7-10H2,1-6H3,(H,23,27)(H,24,28)(H2,21,22,25,26)
InChIKeyXUWHLHLWJSJVCJ-UHFFFAOYSA-N
XLogP1.66
TPSA130.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 51.66
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-[2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]ethyl]carbamate (CID 11316642) is tert-butyl N-[2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCC/N=C(\NCCNC(=O)OC(C)(C)C)NC(=O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]ethyl]carbamate?
The InChIKey is XUWHLHLWJSJVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3N5O5/c1-15(2,3)29-13(27)23-9-7-21-12(25-11(26)17(18,19)20)22-8-10-24-14(28)30-16(4,5)6/h7-10H2,1-6H3,(H,23,27)(H,24,28)(H2,21,22,25,26).
What are the key properties of tert-butyl N-[2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]ethyl]carbamate?
tert-butyl N-[2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]ethyl]carbamate has a molecular weight of 441.45 g/mol, XLogP of 1.66, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]ethyl]carbamate is sourced from PubChem (CID 11316642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).