tert-butyl N-[2-oxo-2-[[3-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]methylamino]ethyl]carbamate

C26H35N3O5 — CID 108918406

IUPACtert-butyl N-[2-oxo-2-[[3-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]methylamino]ethyl]carbamate
SMILESCC(Oc1ccc(C(C)C)cc1)C(=O)Nc1cccc(CNC(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H35N3O5/c1-17(2)20-10-12-22(13-11-20)33-18(3)24(31)29-21-9-7-8-19(14-21)15-27-23(30)16-28-25(32)34-26(4,5)6/h7-14,17-18H,15-16H2,1-6H3,(H,27,30)(H,28,32)(H,29,31)
InChIKeyLSWCEYLPCIDYMW-UHFFFAOYSA-N
MW469.58 g/mol
LogP4.36
Rot. Bonds9

About tert-butyl N-[2-oxo-2-[[3-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]methylamino]ethyl]carbamate

tert-butyl N-[2-oxo-2-[[3-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]methylamino]ethyl]carbamate (PubChem CID 108918406) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[[3-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-[[3-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]methylamino]ethyl]carbamate
PubChem CID108918406
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Nametert-butyl N-[2-oxo-2-[[3-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]methylamino]ethyl]carbamate
SMILESCC(Oc1ccc(C(C)C)cc1)C(=O)Nc1cccc(CNC(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H35N3O5/c1-17(2)20-10-12-22(13-11-20)33-18(3)24(31)29-21-9-7-8-19(14-21)15-27-23(30)16-28-25(32)34-26(4,5)6/h7-14,17-18H,15-16H2,1-6H3,(H,27,30)(H,28,32)(H,29,31)
InChIKeyLSWCEYLPCIDYMW-UHFFFAOYSA-N
XLogP4.36
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-oxo-2-[3-[2-(4-propan-2-ylphenoxy)propanoylamino]anilino]ethyl]carbamate
CID 108917148
tert-butyl N-[2-oxo-2-[3-[[2-(2-propan-2-ylphenoxy)propanoylamino]methyl]anilino]ethyl]carbamate
CID 108918397
N-[3-[(2-phenylacetyl)amino]phenyl]-2-(4-propan-2-ylphenoxy)propanamide
CID 17235622
tert-butyl N-[2-oxo-2-[3-[[(2-phenylacetyl)amino]methyl]anilino]ethyl]carbamate
CID 108918347
tert-butyl N-[2-[[3-[(2-cyanoacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918277
tert-butyl N-[2-[3-[(2,2-dimethylpropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918539
tert-butyl N-[2-[[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918556
2-(4-chlorophenoxy)-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]propanamide
CID 108923964
tert-butyl N-[2-[[3-[(2-methylbenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918514
tert-butyl N-[2-oxo-2-[3-[[[2-(2,3,6-trimethylphenoxy)acetyl]amino]methyl]anilino]ethyl]carbamate
CID 108918405
tert-butyl N-[2-[[3-[3-(2-bromophenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918576
tert-butyl N-[2-[[3-(hydroxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate
CID 56826930

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-[[3-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-2-[[3-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]methylamino]ethyl]carbamate (CID 108918406) is tert-butyl N-[2-oxo-2-[[3-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-2-[[3-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-2-[[3-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]methylamino]ethyl]carbamate is CC(Oc1ccc(C(C)C)cc1)C(=O)Nc1cccc(CNC(=O)CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-oxo-2-[[3-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]methylamino]ethyl]carbamate?
The InChIKey is LSWCEYLPCIDYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-17(2)20-10-12-22(13-11-20)33-18(3)24(31)29-21-9-7-8-19(14-21)15-27-23(30)16-28-25(32)34-26(4,5)6/h7-14,17-18H,15-16H2,1-6H3,(H,27,30)(H,28,32)(H,29,31).
What are the key properties of tert-butyl N-[2-oxo-2-[[3-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]methylamino]ethyl]carbamate?
tert-butyl N-[2-oxo-2-[[3-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]methylamino]ethyl]carbamate has a molecular weight of 469.58 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-2-[[3-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]methylamino]ethyl]carbamate is sourced from PubChem (CID 108918406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).