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

C23H33N5O6 — CID 18050154

IUPACtert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCC(C)(C)NC(=O)C(c1ccccc1O)N(CC#N)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H33N5O6/c1-22(2,3)27-19(31)18(14-9-7-8-10-16(14)29)28(12-11-24)20(32)15(13-17(25)30)26-21(33)34-23(4,5)6/h7-10,15,18,29H,12-13H2,1-6H3,(H2,25,30)(H,26,33)(H,27,31)
InChIKeyZPSFLCXPXOQIFW-UHFFFAOYSA-N
MW475.55 g/mol
LogP1.47
Rot. Bonds8

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

tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18050154) has the molecular formula C23H33N5O6 and a molecular weight of 475.55 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18050154
Molecular FormulaC23H33N5O6
Molecular Weight475.55 g/mol
Exact Mass475.24
IUPAC Nametert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCC(C)(C)NC(=O)C(c1ccccc1O)N(CC#N)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H33N5O6/c1-22(2,3)27-19(31)18(14-9-7-8-10-16(14)29)28(12-11-24)20(32)15(13-17(25)30)26-21(33)34-23(4,5)6/h7-10,15,18,29H,12-13H2,1-6H3,(H2,25,30)(H,26,33)(H,27,31)
InChIKeyZPSFLCXPXOQIFW-UHFFFAOYSA-N
XLogP1.47
TPSA174.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038754
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate
CID 18061567
tert-butyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18213357
tert-butyl N-[4-amino-1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050385
tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033056
tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044439
methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate
CID 18213359
tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(cyanomethyl)amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18050360
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027519
tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050327
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066114
tert-butyl N-[1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044463

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,4-dioxobutan-2-yl]carbamate (CID 18050154) is tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,4-dioxobutan-2-yl]carbamate is CC(C)(C)NC(=O)C(c1ccccc1O)N(CC#N)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is ZPSFLCXPXOQIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O6/c1-22(2,3)27-19(31)18(14-9-7-8-10-16(14)29)28(12-11-24)20(32)15(13-17(25)30)26-21(33)34-23(4,5)6/h7-10,15,18,29H,12-13H2,1-6H3,(H2,25,30)(H,26,33)(H,27,31).
What are the key properties of tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 475.55 g/mol, XLogP of 1.47, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18050154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).