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

C23H35N3O6 — CID 18032263

IUPACtert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1cccc(O)c1
InChIInChI=1S/C23H35N3O6/c1-23(2,3)32-22(31)25-18(14-27)21(30)26(4)19(15-9-8-12-17(28)13-15)20(29)24-16-10-6-5-7-11-16/h8-9,12-13,16,18-19,27-28H,5-7,10-11,14H2,1-4H3,(H,24,29)(H,25,31)
InChIKeyVDYADLGDNCMYLX-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.23
Rot. Bonds7

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

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18032263) has the molecular formula C23H35N3O6 and a molecular weight of 449.55 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID18032263
Molecular FormulaC23H35N3O6
Molecular Weight449.55 g/mol
Exact Mass449.25
IUPAC Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1cccc(O)c1
InChIInChI=1S/C23H35N3O6/c1-23(2,3)32-22(31)25-18(14-27)21(30)26(4)19(15-9-8-12-17(28)13-15)20(29)24-16-10-6-5-7-11-16/h8-9,12-13,16,18-19,27-28H,5-7,10-11,14H2,1-4H3,(H,24,29)(H,25,31)
InChIKeyVDYADLGDNCMYLX-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18051073
tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18060733
tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049288
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033943
tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050503
tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012598
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035083
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043813
tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035548
tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058483
tert-butyl 2-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18032270
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033883

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18032263) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1cccc(O)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is VDYADLGDNCMYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O6/c1-23(2,3)32-22(31)25-18(14-27)21(30)26(4)19(15-9-8-12-17(28)13-15)20(29)24-16-10-6-5-7-11-16/h8-9,12-13,16,18-19,27-28H,5-7,10-11,14H2,1-4H3,(H,24,29)(H,25,31).
What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 449.55 g/mol, XLogP of 2.23, 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-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18032263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).