tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamimidoyl]carbamate

C16H27F3N4O5 — CID 15311265

IUPACtert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCNC(=O)C(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H27F3N4O5/c1-14(2,3)27-12(25)22-11(23-13(26)28-15(4,5)6)21-9-7-8-20-10(24)16(17,18)19/h7-9H2,1-6H3,(H,20,24)(H2,21,22,23,25,26)
InChIKeyAHYVYHQDXQEIDV-UHFFFAOYSA-N
MW412.41 g/mol
LogP2.46
Rot. Bonds4

About tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamimidoyl]carbamate

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamimidoyl]carbamate (PubChem CID 15311265) has the molecular formula C16H27F3N4O5 and a molecular weight of 412.41 g/mol. Its IUPAC name is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamimidoyl]carbamate
PubChem CID15311265
Molecular FormulaC16H27F3N4O5
Molecular Weight412.41 g/mol
Exact Mass412.19
IUPAC Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCNC(=O)C(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H27F3N4O5/c1-14(2,3)27-12(25)22-11(23-13(26)28-15(4,5)6)21-9-7-8-20-10(24)16(17,18)19/h7-9H2,1-6H3,(H,20,24)(H2,21,22,23,25,26)
InChIKeyAHYVYHQDXQEIDV-UHFFFAOYSA-N
XLogP2.46
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 52.46
H-Bond Donors ≤ 53
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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Related Compounds

1,3-Bis[3-(tert-butoxycarbonylamino)propyl]-2-(trifluoroacetyl)guanidine
CID 11213542
1,3-Bis[2-(tert-butoxycarbonylamino)ethyl]-2-(trifluoroacetyl)guanidine
CID 11316642
tert-butyl N-[3-[[[3-[(2-methylpropan-2-yl)oxyamino]propylamino]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]propyl]carbamate
CID 117742876
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[5-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]pentyl]carbamimidoyl]carbamate
CID 140292355
tert-butyl N-[2-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]ethyl]carbamate
CID 111885119
tert-butyl N-[3-[[ethylamino-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]propyl]carbamate;hydroiodide
CID 111887186
tert-butyl N-[3-[[ethylamino-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]propyl]carbamate
CID 111887187
tert-butyl N-[3-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887498
tert-butyl N-[3-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]propyl]carbamate
CID 111887499
tert-butyl N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 112000664
tert-butyl N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]carbamate
CID 112000665
tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 112000666

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamimidoyl]carbamate (CID 15311265) is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NCCCNC(=O)C(F)(F)F)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamimidoyl]carbamate?
The InChIKey is AHYVYHQDXQEIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N4O5/c1-14(2,3)27-12(25)22-11(23-13(26)28-15(4,5)6)21-9-7-8-20-10(24)16(17,18)19/h7-9H2,1-6H3,(H,20,24)(H2,21,22,23,25,26).
What are the key properties of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamimidoyl]carbamate?
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamimidoyl]carbamate has a molecular weight of 412.41 g/mol, XLogP of 2.46, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamimidoyl]carbamate is sourced from PubChem (CID 15311265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).