tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate

C39H57F3N10O5 — CID 118965422

IUPACtert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)CCCn1cc(CNc2nc(N3CCN(C(=O)C(F)(F)F)CC3)c3ccccc3n2)nn1
InChIInChI=1S/C39H57F3N10O5/c1-37(2,3)56-35(54)50(19-13-21-52(29-14-8-7-9-15-29)36(55)57-38(4,5)6)18-12-20-51-27-28(46-47-51)26-43-34-44-31-17-11-10-16-30(31)32(45-34)48-22-24-49(25-23-48)33(53)39(40,41)42/h10-11,16-17,27,29H,7-9,12-15,18-26H2,1-6H3,(H,43,44,45)
InChIKeyRPEPZHBJRJZOTF-UHFFFAOYSA-N
MW802.94 g/mol
LogP6.63
Rot. Bonds13

About tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate

tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate (PubChem CID 118965422) has the molecular formula C39H57F3N10O5 and a molecular weight of 802.94 g/mol. Its IUPAC name is tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate
PubChem CID118965422
Molecular FormulaC39H57F3N10O5
Molecular Weight802.94 g/mol
Exact Mass802.45
IUPAC Nametert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)CCCn1cc(CNc2nc(N3CCN(C(=O)C(F)(F)F)CC3)c3ccccc3n2)nn1
InChIInChI=1S/C39H57F3N10O5/c1-37(2,3)56-35(54)50(19-13-21-52(29-14-8-7-9-15-29)36(55)57-38(4,5)6)18-12-20-51-27-28(46-47-51)26-43-34-44-31-17-11-10-16-30(31)32(45-34)48-22-24-49(25-23-48)33(53)39(40,41)42/h10-11,16-17,27,29H,7-9,12-15,18-26H2,1-6H3,(H,43,44,45)
InChIKeyRPEPZHBJRJZOTF-UHFFFAOYSA-N
XLogP6.63
TPSA151.15 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.94
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate (CID 118965422) is tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate is CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)CCCn1cc(CNc2nc(N3CCN(C(=O)C(F)(F)F)CC3)c3ccccc3n2)nn1.
What is the InChIKey of tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate?
The InChIKey is RPEPZHBJRJZOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57F3N10O5/c1-37(2,3)56-35(54)50(19-13-21-52(29-14-8-7-9-15-29)36(55)57-38(4,5)6)18-12-20-51-27-28(46-47-51)26-43-34-44-31-17-11-10-16-30(31)32(45-34)48-22-24-49(25-23-48)33(53)39(40,41)42/h10-11,16-17,27,29H,7-9,12-15,18-26H2,1-6H3,(H,43,44,45).
What are the key properties of tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate?
tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate has a molecular weight of 802.94 g/mol, XLogP of 6.63, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate is sourced from PubChem (CID 118965422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).