tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate

C25H38N4O6 — CID 18052209

IUPACtert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCC1CC1N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cccc(O)c1
InChIInChI=1S/C25H38N4O6/c1-14-11-18(14)29(22(33)17(13-19(26)31)27-23(34)35-25(5,6)7)20(21(32)28-24(2,3)4)15-9-8-10-16(30)12-15/h8-10,12,14,17-18,20,30H,11,13H2,1-7H3,(H2,26,31)(H,27,34)(H,28,32)
InChIKeyXHTBIYDHRUZVBU-UHFFFAOYSA-N
MW490.60 g/mol
LogP2.35
Rot. Bonds8

About tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18052209) has the molecular formula C25H38N4O6 and a molecular weight of 490.60 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18052209
Molecular FormulaC25H38N4O6
Molecular Weight490.60 g/mol
Exact Mass490.28
IUPAC Nametert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCC1CC1N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cccc(O)c1
InChIInChI=1S/C25H38N4O6/c1-14-11-18(14)29(22(33)17(13-19(26)31)27-23(34)35-25(5,6)7)20(21(32)28-24(2,3)4)15-9-8-10-16(30)12-15/h8-10,12,14,17-18,20,30H,11,13H2,1-7H3,(H2,26,31)(H,27,34)(H,28,32)
InChIKeyXHTBIYDHRUZVBU-UHFFFAOYSA-N
XLogP2.35
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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-[5-amino-1-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063579
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-[4-amino-1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18051069
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-[5-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063612
tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052181
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18069369
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063759
methyl 2-[[2-(3-hydroxyphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]acetate
CID 18069322
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046518
tert-butyl 2-[[2-(3-hydroxyphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]-3-phenylpropanoate
CID 18069320

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate is CC1CC1N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cccc(O)c1.
What is the InChIKey of tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is XHTBIYDHRUZVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O6/c1-14-11-18(14)29(22(33)17(13-19(26)31)27-23(34)35-25(5,6)7)20(21(32)28-24(2,3)4)15-9-8-10-16(30)12-15/h8-10,12,14,17-18,20,30H,11,13H2,1-7H3,(H2,26,31)(H,27,34)(H,28,32).
What are the key properties of tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 490.60 g/mol, XLogP of 2.35, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18052209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).