tert-butyl 2-amino-2-[4-[3-(4-cyanophenoxy)-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-1-carbonyl]phenoxy]phenyl]acetate

C38H46N4O7 — CID 66818467

IUPACtert-butyl 2-amino-2-[4-[3-(4-cyanophenoxy)-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-1-carbonyl]phenoxy]phenyl]acetate
SMILESCC(C)(C)OC(=O)NCCC1CCN(C(=O)c2cc(Oc3ccc(C#N)cc3)cc(Oc3ccc(C(N)C(=O)OC(C)(C)C)cc3)c2)CC1
InChIInChI=1S/C38H46N4O7/c1-37(2,3)48-35(44)33(40)27-9-13-30(14-10-27)47-32-22-28(21-31(23-32)46-29-11-7-26(24-39)8-12-29)34(43)42-19-16-25(17-20-42)15-18-41-36(45)49-38(4,5)6/h7-14,21-23,25,33H,15-20,40H2,1-6H3,(H,41,45)
InChIKeyKYWRNYILINQCKJ-UHFFFAOYSA-N
MW670.81 g/mol
LogP7.25
Rot. Bonds10

About tert-butyl 2-amino-2-[4-[3-(4-cyanophenoxy)-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-1-carbonyl]phenoxy]phenyl]acetate

tert-butyl 2-amino-2-[4-[3-(4-cyanophenoxy)-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-1-carbonyl]phenoxy]phenyl]acetate (PubChem CID 66818467) has the molecular formula C38H46N4O7 and a molecular weight of 670.81 g/mol. Its IUPAC name is tert-butyl 2-amino-2-[4-[3-(4-cyanophenoxy)-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-1-carbonyl]phenoxy]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-amino-2-[4-[3-(4-cyanophenoxy)-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-1-carbonyl]phenoxy]phenyl]acetate
PubChem CID66818467
Molecular FormulaC38H46N4O7
Molecular Weight670.81 g/mol
Exact Mass670.34
IUPAC Nametert-butyl 2-amino-2-[4-[3-(4-cyanophenoxy)-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-1-carbonyl]phenoxy]phenyl]acetate
SMILESCC(C)(C)OC(=O)NCCC1CCN(C(=O)c2cc(Oc3ccc(C#N)cc3)cc(Oc3ccc(C(N)C(=O)OC(C)(C)C)cc3)c2)CC1
InChIInChI=1S/C38H46N4O7/c1-37(2,3)48-35(44)33(40)27-9-13-30(14-10-27)47-32-22-28(21-31(23-32)46-29-11-7-26(24-39)8-12-29)34(43)42-19-16-25(17-20-42)15-18-41-36(45)49-38(4,5)6/h7-14,21-23,25,33H,15-20,40H2,1-6H3,(H,41,45)
InChIKeyKYWRNYILINQCKJ-UHFFFAOYSA-N
XLogP7.25
TPSA153.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.81
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-amino-2-[4-[3-(4-cyanophenoxy)-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-1-carbonyl]phenoxy]phenyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[3-(4-cyanophenoxy)-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoyl]piperazine-1-carboxylate
CID 66818313
4-[[3-(4-cyanophenoxy)-5-(4-ethylpiperidine-1-carbonyl)phenoxy]methyl]benzonitrile
CID 91205779
3-[[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(4-cyanophenoxy)phenoxy]methyl]benzonitrile
CID 141280516
tert-butyl N-[[4-[3-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)-5-(4-cyanophenoxy)phenoxy]phenyl]methyl]carbamate
CID 67607213
4-[[6-(4-cyanophenoxy)-4-(4-ethylpiperidine-1-carbonyl)-2-pyridinyl]oxy]benzonitrile
CID 90984394
tert-butyl N-[2-[1-[1-[(3-aminophenyl)methyl]-6-cyanoindole-2-carbonyl]piperidin-4-yl]ethyl]carbamate
CID 150412030
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009
3-(4-cyanophenoxy)-5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
CID 66818640
tert-butyl N-[4-[[3-(3-bromophenoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamate
CID 66818961
tert-butyl N-[[1-(5-bromonaphthalene-2-carbonyl)piperidin-4-yl]methyl]carbamate
CID 171396385
tert-butyl N-[[1-(3,5-dichloro-4-methoxybenzoyl)piperidin-4-yl]methyl]carbamate
CID 47089868
tert-butyl N-[3-[[1-(3-methoxybenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919237

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-2-[4-[3-(4-cyanophenoxy)-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-1-carbonyl]phenoxy]phenyl]acetate?
The IUPAC name of tert-butyl 2-amino-2-[4-[3-(4-cyanophenoxy)-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-1-carbonyl]phenoxy]phenyl]acetate (CID 66818467) is tert-butyl 2-amino-2-[4-[3-(4-cyanophenoxy)-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-1-carbonyl]phenoxy]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-amino-2-[4-[3-(4-cyanophenoxy)-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-1-carbonyl]phenoxy]phenyl]acetate?
The canonical SMILES for tert-butyl 2-amino-2-[4-[3-(4-cyanophenoxy)-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-1-carbonyl]phenoxy]phenyl]acetate is CC(C)(C)OC(=O)NCCC1CCN(C(=O)c2cc(Oc3ccc(C#N)cc3)cc(Oc3ccc(C(N)C(=O)OC(C)(C)C)cc3)c2)CC1.
What is the InChIKey of tert-butyl 2-amino-2-[4-[3-(4-cyanophenoxy)-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-1-carbonyl]phenoxy]phenyl]acetate?
The InChIKey is KYWRNYILINQCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4O7/c1-37(2,3)48-35(44)33(40)27-9-13-30(14-10-27)47-32-22-28(21-31(23-32)46-29-11-7-26(24-39)8-12-29)34(43)42-19-16-25(17-20-42)15-18-41-36(45)49-38(4,5)6/h7-14,21-23,25,33H,15-20,40H2,1-6H3,(H,41,45).
What are the key properties of tert-butyl 2-amino-2-[4-[3-(4-cyanophenoxy)-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-1-carbonyl]phenoxy]phenyl]acetate?
tert-butyl 2-amino-2-[4-[3-(4-cyanophenoxy)-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-1-carbonyl]phenoxy]phenyl]acetate has a molecular weight of 670.81 g/mol, XLogP of 7.25, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-2-[4-[3-(4-cyanophenoxy)-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-1-carbonyl]phenoxy]phenyl]acetate is sourced from PubChem (CID 66818467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).