tert-butyl N-[[5-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methyl]carbamate

C33H43N3O4 — CID 91570286

IUPACtert-butyl N-[[5-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methyl]carbamate
SMILESCc1ccc(-c2c(COc3ccc(CC(N)=O)cc3)c(C)nc(CC(C)(C)C)c2CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H43N3O4/c1-21-9-13-24(14-10-21)30-26(19-35-31(38)40-33(6,7)8)28(18-32(3,4)5)36-22(2)27(30)20-39-25-15-11-23(12-16-25)17-29(34)37/h9-16H,17-20H2,1-8H3,(H2,34,37)(H,35,38)
InChIKeyJCCKLXCAKUKALZ-UHFFFAOYSA-N
MW545.72 g/mol
LogP6.59
Rot. Bonds9

About tert-butyl N-[[5-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methyl]carbamate

tert-butyl N-[[5-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methyl]carbamate (PubChem CID 91570286) has the molecular formula C33H43N3O4 and a molecular weight of 545.72 g/mol. Its IUPAC name is tert-butyl N-[[5-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methyl]carbamate
PubChem CID91570286
Molecular FormulaC33H43N3O4
Molecular Weight545.72 g/mol
Exact Mass545.33
IUPAC Nametert-butyl N-[[5-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methyl]carbamate
SMILESCc1ccc(-c2c(COc3ccc(CC(N)=O)cc3)c(C)nc(CC(C)(C)C)c2CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H43N3O4/c1-21-9-13-24(14-10-21)30-26(19-35-31(38)40-33(6,7)8)28(18-32(3,4)5)36-22(2)27(30)20-39-25-15-11-23(12-16-25)17-29(34)37/h9-16H,17-20H2,1-8H3,(H2,34,37)(H,35,38)
InChIKeyJCCKLXCAKUKALZ-UHFFFAOYSA-N
XLogP6.59
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.72
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(2-amino-2-oxoethyl)-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid
CID 69443424
tert-butyl N-[[2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)-3-pyridinyl]methyl]carbamate
CID 91014485
tert-butyl N-[[4-[4-(aminomethyl)phenyl]-5-[(4-carbamoylphenyl)sulfanylmethyl]-2-(2,2-dimethylpropyl)-6-methyl-3-pyridinyl]methyl]carbamate
CID 175245904
[2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-5-(phenoxymethyl)-3-pyridinyl]methanamine
CID 141115103
[2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid
CID 68919596
4-methoxy-2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoic acid
CID 69446450
2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetic acid
CID 174512567
methyl 2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate
CID 174497530
3-methoxy-2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoic acid
CID 150924068
2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-propylpyridine-3-carboxylic acid
CID 69449287
tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(2H-tetrazol-5-ylmethyl)-3-pyridinyl]methyl]carbamate
CID 86610841
ethyl 3-[2-(2,2-dimethylpropyl)-4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinolin-6-yl]prop-2-enoate
CID 91598264

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methyl]carbamate (CID 91570286) is tert-butyl N-[[5-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methyl]carbamate is Cc1ccc(-c2c(COc3ccc(CC(N)=O)cc3)c(C)nc(CC(C)(C)C)c2CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[[5-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methyl]carbamate?
The InChIKey is JCCKLXCAKUKALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O4/c1-21-9-13-24(14-10-21)30-26(19-35-31(38)40-33(6,7)8)28(18-32(3,4)5)36-22(2)27(30)20-39-25-15-11-23(12-16-25)17-29(34)37/h9-16H,17-20H2,1-8H3,(H2,34,37)(H,35,38).
What are the key properties of tert-butyl N-[[5-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methyl]carbamate?
tert-butyl N-[[5-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methyl]carbamate has a molecular weight of 545.72 g/mol, XLogP of 6.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 91570286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).