tert-butyl 6-(4-methoxyphenyl)-3-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]hexanoate;toluene

C35H46N2O5 — CID 143862478

IUPACtert-butyl 6-(4-methoxyphenyl)-3-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]hexanoate;toluene
SMILESCOc1ccc(CCCC(CC(=O)OC(C)(C)C)C(=O)NCC(=O)NCCc2ccccc2)cc1.Cc1ccccc1
InChIInChI=1S/C28H38N2O5.C7H8/c1-28(2,3)35-26(32)19-23(12-8-11-22-13-15-24(34-4)16-14-22)27(33)30-20-25(31)29-18-17-21-9-6-5-7-10-21;1-7-5-3-2-4-6-7/h5-7,9-10,13-16,23H,8,11-12,17-20H2,1-4H3,(H,29,31)(H,30,33);2-6H,1H3
InChIKeyZLXORCGLCNHSEJ-UHFFFAOYSA-N
MW574.76 g/mol
LogP5.84
Rot. Bonds13

About tert-butyl 6-(4-methoxyphenyl)-3-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]hexanoate;toluene

tert-butyl 6-(4-methoxyphenyl)-3-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]hexanoate;toluene (PubChem CID 143862478) has the molecular formula C35H46N2O5 and a molecular weight of 574.76 g/mol. Its IUPAC name is tert-butyl 6-(4-methoxyphenyl)-3-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]hexanoate;toluene.

Molecular Properties

Compound Nametert-butyl 6-(4-methoxyphenyl)-3-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]hexanoate;toluene
PubChem CID143862478
Molecular FormulaC35H46N2O5
Molecular Weight574.76 g/mol
Exact Mass574.34
IUPAC Nametert-butyl 6-(4-methoxyphenyl)-3-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]hexanoate;toluene
SMILESCOc1ccc(CCCC(CC(=O)OC(C)(C)C)C(=O)NCC(=O)NCCc2ccccc2)cc1.Cc1ccccc1
InChIInChI=1S/C28H38N2O5.C7H8/c1-28(2,3)35-26(32)19-23(12-8-11-22-13-15-24(34-4)16-14-22)27(33)30-20-25(31)29-18-17-21-9-6-5-7-10-21;1-7-5-3-2-4-6-7/h5-7,9-10,13-16,23H,8,11-12,17-20H2,1-4H3,(H,29,31)(H,30,33);2-6H,1H3
InChIKeyZLXORCGLCNHSEJ-UHFFFAOYSA-N
XLogP5.84
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.76
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-(4-methoxyphenyl)-3-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]hexanoate;toluene with MolForge

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Related Compounds

tert-butyl (3R)-3-benzyl-4-oxo-4-[[2-oxo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]ethyl]amino]butanoate
CID 58406255
N-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-2-phenylacetamide
CID 27548820
tert-butyl N-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]carbamate
CID 10742955
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
5-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)-3-[2-(4-phenylphenyl)ethylcarbamoyl]pentanedioate
CID 69209468
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 40692952
tert-butyl 3-amino-4-oxo-4-(2-phenylethylamino)butanoate
CID 14514034
2-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]amino]-2-methylpropanoic acid
CID 65264125
tert-butyl 3-(benzylcarbamoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18322837
tert-butyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 106706933
ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086
N-[2-(4-methoxyphenyl)ethyl]-2-(phenylcarbamoylamino)acetamide
CID 42158481

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(4-methoxyphenyl)-3-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]hexanoate;toluene?
The IUPAC name of tert-butyl 6-(4-methoxyphenyl)-3-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]hexanoate;toluene (CID 143862478) is tert-butyl 6-(4-methoxyphenyl)-3-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]hexanoate;toluene.
What is the SMILES notation for tert-butyl 6-(4-methoxyphenyl)-3-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]hexanoate;toluene?
The canonical SMILES for tert-butyl 6-(4-methoxyphenyl)-3-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]hexanoate;toluene is COc1ccc(CCCC(CC(=O)OC(C)(C)C)C(=O)NCC(=O)NCCc2ccccc2)cc1.Cc1ccccc1.
What is the InChIKey of tert-butyl 6-(4-methoxyphenyl)-3-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]hexanoate;toluene?
The InChIKey is ZLXORCGLCNHSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O5.C7H8/c1-28(2,3)35-26(32)19-23(12-8-11-22-13-15-24(34-4)16-14-22)27(33)30-20-25(31)29-18-17-21-9-6-5-7-10-21;1-7-5-3-2-4-6-7/h5-7,9-10,13-16,23H,8,11-12,17-20H2,1-4H3,(H,29,31)(H,30,33);2-6H,1H3.
What are the key properties of tert-butyl 6-(4-methoxyphenyl)-3-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]hexanoate;toluene?
tert-butyl 6-(4-methoxyphenyl)-3-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]hexanoate;toluene has a molecular weight of 574.76 g/mol, XLogP of 5.84, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(4-methoxyphenyl)-3-[[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]hexanoate;toluene is sourced from PubChem (CID 143862478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).