tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate

C22H33N3O5 — CID 18016584

IUPACtert-butyl N-[2-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)NC(=O)C(c1cccc(O)c1)N(C(=O)CNC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C22H33N3O5/c1-21(2,3)24-19(28)18(14-8-7-9-16(26)12-14)25(15-10-11-15)17(27)13-23-20(29)30-22(4,5)6/h7-9,12,15,18,26H,10-11,13H2,1-6H3,(H,23,29)(H,24,28)
InChIKeyIBDZATZMIAEQDN-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.86
Rot. Bonds6

About tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate (PubChem CID 18016584) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate
PubChem CID18016584
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Nametert-butyl N-[2-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)NC(=O)C(c1cccc(O)c1)N(C(=O)CNC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C22H33N3O5/c1-21(2,3)24-19(28)18(14-8-7-9-16(26)12-14)25(15-10-11-15)17(27)13-23-20(29)30-22(4,5)6/h7-9,12,15,18,26H,10-11,13H2,1-6H3,(H,23,29)(H,24,28)
InChIKeyIBDZATZMIAEQDN-UHFFFAOYSA-N
XLogP2.86
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]carbamate
CID 18017694
tert-butyl N-[2-[cyclobutyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18017734
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033684
tert-butyl N-[2-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate
CID 18016645
tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate
CID 18018069
tert-butyl N-[2-[cyclopropyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18016556
ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
CID 18010896
methyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
CID 18017797
tert-butyl N-[2-[[2-(benzylamino)-2-oxo-1-phenylethyl]-cyclobutylamino]-2-oxoethyl]carbamate
CID 18017654
tert-butyl N-[2-[cyclobutyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18017696
tert-butyl N-[2-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate
CID 18016679
tert-butyl N-[2-[cyclopropyl-[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18016755

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate (CID 18016584) is tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate is CC(C)(C)NC(=O)C(c1cccc(O)c1)N(C(=O)CNC(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate?
The InChIKey is IBDZATZMIAEQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-21(2,3)24-19(28)18(14-8-7-9-16(26)12-14)25(15-10-11-15)17(27)13-23-20(29)30-22(4,5)6/h7-9,12,15,18,26H,10-11,13H2,1-6H3,(H,23,29)(H,24,28).
What are the key properties of tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate has a molecular weight of 419.52 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18016584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).