tert-butyl N-[[4-[3-[(6-amino-3-pyridinyl)oxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate

C35H45N5O7 — CID 66818687

IUPACtert-butyl N-[[4-[3-[(6-amino-3-pyridinyl)oxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Oc2cc(Oc3ccc(N)nc3)cc(C(=O)NC3CCC(NC(=O)OC(C)(C)C)CC3)c2)cc1
InChIInChI=1S/C35H45N5O7/c1-34(2,3)46-32(42)38-20-22-7-13-26(14-8-22)44-28-17-23(18-29(19-28)45-27-15-16-30(36)37-21-27)31(41)39-24-9-11-25(12-10-24)40-33(43)47-35(4,5)6/h7-8,13-19,21,24-25H,9-12,20H2,1-6H3,(H2,36,37)(H,38,42)(H,39,41)(H,40,43)
InChIKeyWJIFSTUHXSNTRC-UHFFFAOYSA-N
MW647.77 g/mol
LogP6.84
Rot. Bonds9

About tert-butyl N-[[4-[3-[(6-amino-3-pyridinyl)oxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate

tert-butyl N-[[4-[3-[(6-amino-3-pyridinyl)oxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate (PubChem CID 66818687) has the molecular formula C35H45N5O7 and a molecular weight of 647.77 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-[(6-amino-3-pyridinyl)oxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[3-[(6-amino-3-pyridinyl)oxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate
PubChem CID66818687
Molecular FormulaC35H45N5O7
Molecular Weight647.77 g/mol
Exact Mass647.33
IUPAC Nametert-butyl N-[[4-[3-[(6-amino-3-pyridinyl)oxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Oc2cc(Oc3ccc(N)nc3)cc(C(=O)NC3CCC(NC(=O)OC(C)(C)C)CC3)c2)cc1
InChIInChI=1S/C35H45N5O7/c1-34(2,3)46-32(42)38-20-22-7-13-26(14-8-22)44-28-17-23(18-29(19-28)45-27-15-16-30(36)37-21-27)31(41)39-24-9-11-25(12-10-24)40-33(43)47-35(4,5)6/h7-8,13-19,21,24-25H,9-12,20H2,1-6H3,(H2,36,37)(H,38,42)(H,39,41)(H,40,43)
InChIKeyWJIFSTUHXSNTRC-UHFFFAOYSA-N
XLogP6.84
TPSA163.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.77
LogP ≤ 56.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-[(6-amino-3-pyridinyl)oxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[3-[(6-amino-3-pyridinyl)oxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate (CID 66818687) is tert-butyl N-[[4-[3-[(6-amino-3-pyridinyl)oxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[3-[(6-amino-3-pyridinyl)oxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[3-[(6-amino-3-pyridinyl)oxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(Oc2cc(Oc3ccc(N)nc3)cc(C(=O)NC3CCC(NC(=O)OC(C)(C)C)CC3)c2)cc1.
What is the InChIKey of tert-butyl N-[[4-[3-[(6-amino-3-pyridinyl)oxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate?
The InChIKey is WJIFSTUHXSNTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O7/c1-34(2,3)46-32(42)38-20-22-7-13-26(14-8-22)44-28-17-23(18-29(19-28)45-27-15-16-30(36)37-21-27)31(41)39-24-9-11-25(12-10-24)40-33(43)47-35(4,5)6/h7-8,13-19,21,24-25H,9-12,20H2,1-6H3,(H2,36,37)(H,38,42)(H,39,41)(H,40,43).
What are the key properties of tert-butyl N-[[4-[3-[(6-amino-3-pyridinyl)oxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate?
tert-butyl N-[[4-[3-[(6-amino-3-pyridinyl)oxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate has a molecular weight of 647.77 g/mol, XLogP of 6.84, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[3-[(6-amino-3-pyridinyl)oxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate is sourced from PubChem (CID 66818687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).