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

C23H35N3O6 — CID 18033684

IUPACtert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)NC(=O)C(c1cccc(O)c1)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C23H35N3O6/c1-22(2,3)25-19(29)18(14-8-7-9-16(28)12-14)26(15-10-11-15)20(30)17(13-27)24-21(31)32-23(4,5)6/h7-9,12,15,17-18,27-28H,10-11,13H2,1-6H3,(H,24,31)(H,25,29)
InChIKeyCBQUKDSHJTXIKX-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.22
Rot. Bonds7

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

tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18033684) has the molecular formula C23H35N3O6 and a molecular weight of 449.55 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID18033684
Molecular FormulaC23H35N3O6
Molecular Weight449.55 g/mol
Exact Mass449.25
IUPAC Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)NC(=O)C(c1cccc(O)c1)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C23H35N3O6/c1-22(2,3)25-19(29)18(14-8-7-9-16(28)12-14)26(15-10-11-15)20(30)17(13-27)24-21(31)32-23(4,5)6/h7-9,12,15,17-18,27-28H,10-11,13H2,1-6H3,(H,24,31)(H,25,29)
InChIKeyCBQUKDSHJTXIKX-UHFFFAOYSA-N
XLogP2.22
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034839
tert-butyl N-[1-[cyclobutyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034826
tert-butyl N-[4-amino-1-[cyclopropyl-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050783
tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate
CID 18016584
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033114
tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052209
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046509
tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045009
tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213981
tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033618
tert-butyl N-[5-amino-1-[cyclobutyl-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063323
tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045089

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18033684) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CC(C)(C)NC(=O)C(c1cccc(O)c1)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is CBQUKDSHJTXIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O6/c1-22(2,3)25-19(29)18(14-8-7-9-16(28)12-14)26(15-10-11-15)20(30)17(13-27)24-21(31)32-23(4,5)6/h7-9,12,15,17-18,27-28H,10-11,13H2,1-6H3,(H,24,31)(H,25,29).
What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 449.55 g/mol, XLogP of 2.22, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18033684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).