tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C28H36N4O5 — CID 18021660

IUPACtert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CC#N)C(C(=O)Nc1ccccc1C)c1ccccc1O
InChIInChI=1S/C28H36N4O5/c1-7-18(2)23(31-27(36)37-28(4,5)6)26(35)32(17-16-29)24(20-13-9-11-15-22(20)33)25(34)30-21-14-10-8-12-19(21)3/h8-15,18,23-24,33H,7,17H2,1-6H3,(H,30,34)(H,31,36)
InChIKeyXLQYSIMOGCFXSX-UHFFFAOYSA-N
MW508.62 g/mol
LogP4.67
Rot. Bonds9

About tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18021660) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18021660
Molecular FormulaC28H36N4O5
Molecular Weight508.62 g/mol
Exact Mass508.27
IUPAC Nametert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CC#N)C(C(=O)Nc1ccccc1C)c1ccccc1O
InChIInChI=1S/C28H36N4O5/c1-7-18(2)23(31-27(36)37-28(4,5)6)26(35)32(17-16-29)24(20-13-9-11-15-22(20)33)25(34)30-21-14-10-8-12-19(21)3/h8-15,18,23-24,33H,7,17H2,1-6H3,(H,30,34)(H,31,36)
InChIKeyXLQYSIMOGCFXSX-UHFFFAOYSA-N
XLogP4.67
TPSA131.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021900
tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021818
tert-butyl N-[1-[cyanomethyl-[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038865
tert-butyl N-[1-[cyanomethyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021676
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038754
tert-butyl N-[1-[ethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18009690
tert-butyl N-[1-[[2-(benzylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021854
tert-butyl N-[1-[hexyl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025380
tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038756
tert-butyl N-[1-[hexyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025530
tert-butyl N-[1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044463
tert-butyl N-[1-[cyanomethyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033255

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18021660) is tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CC#N)C(C(=O)Nc1ccccc1C)c1ccccc1O.
What is the InChIKey of tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is XLQYSIMOGCFXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-7-18(2)23(31-27(36)37-28(4,5)6)26(35)32(17-16-29)24(20-13-9-11-15-22(20)33)25(34)30-21-14-10-8-12-19(21)3/h8-15,18,23-24,33H,7,17H2,1-6H3,(H,30,34)(H,31,36).
What are the key properties of tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 508.62 g/mol, XLogP of 4.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18021660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).