tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]carbamate

C27H49F3N4O7 — CID 15385377

IUPACtert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(CCCCN(CCCNC(=O)C(F)(F)F)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H49F3N4O7/c1-24(2,3)39-21(36)32-15-13-19-34(23(38)41-26(7,8)9)17-11-10-16-33(22(37)40-25(4,5)6)18-12-14-31-20(35)27(28,29)30/h10-19H2,1-9H3,(H,31,35)(H,32,36)
InChIKeyIGMBUCSPDMIQGJ-UHFFFAOYSA-N
MW598.70 g/mol
LogP5.22
Rot. Bonds13

About tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]carbamate

tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]carbamate (PubChem CID 15385377) has the molecular formula C27H49F3N4O7 and a molecular weight of 598.70 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]carbamate
PubChem CID15385377
Molecular FormulaC27H49F3N4O7
Molecular Weight598.70 g/mol
Exact Mass598.36
IUPAC Nametert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(CCCCN(CCCNC(=O)C(F)(F)F)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H49F3N4O7/c1-24(2,3)39-21(36)32-15-13-19-34(23(38)41-26(7,8)9)17-11-10-16-33(22(37)40-25(4,5)6)18-12-14-31-20(35)27(28,29)30/h10-19H2,1-9H3,(H,31,35)(H,32,36)
InChIKeyIGMBUCSPDMIQGJ-UHFFFAOYSA-N
XLogP5.22
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]carbamate (CID 15385377) is tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]carbamate is CC(C)(C)OC(=O)NCCCN(CCCCN(CCCNC(=O)C(F)(F)F)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]carbamate?
The InChIKey is IGMBUCSPDMIQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49F3N4O7/c1-24(2,3)39-21(36)32-15-13-19-34(23(38)41-26(7,8)9)17-11-10-16-33(22(37)40-25(4,5)6)18-12-14-31-20(35)27(28,29)30/h10-19H2,1-9H3,(H,31,35)(H,32,36).
What are the key properties of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]carbamate?
tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]carbamate has a molecular weight of 598.70 g/mol, XLogP of 5.22, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]carbamate is sourced from PubChem (CID 15385377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).