tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate

C24H32N4O4 — CID 18010344

IUPACtert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)NC(C)(C)C)N(CC#N)C(=O)C(C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H32N4O4/c1-9-17-10-12-18(13-11-17)19(20(29)27-23(3,4)5)28(15-14-25)21(30)16(2)26-22(31)32-24(6,7)8/h1,10-13,16,19H,15H2,2-8H3,(H,26,31)(H,27,29)
InChIKeyQBYWFFFEZTXWMN-UHFFFAOYSA-N
MW440.54 g/mol
LogP2.89
Rot. Bonds6

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18010344) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate
PubChem CID18010344
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)NC(C)(C)C)N(CC#N)C(=O)C(C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H32N4O4/c1-9-17-10-12-18(13-11-17)19(20(29)27-23(3,4)5)28(15-14-25)21(30)16(2)26-22(31)32-24(6,7)8/h1,10-13,16,19H,15H2,2-8H3,(H,26,31)(H,27,29)
InChIKeyQBYWFFFEZTXWMN-UHFFFAOYSA-N
XLogP2.89
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021744
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061644
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18010479
tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010328
tert-butyl N-[1-[cyanomethyl-[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010388
methyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate
CID 18009787
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032574
tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044439
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042264
tert-butyl N-[1-[cyanomethyl-[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010391
tert-butyl N-[1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010308
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034284

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate (CID 18010344) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate is C#Cc1ccc(C(C(=O)NC(C)(C)C)N(CC#N)C(=O)C(C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is QBYWFFFEZTXWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-9-17-10-12-18(13-11-17)19(20(29)27-23(3,4)5)28(15-14-25)21(30)16(2)26-22(31)32-24(6,7)8/h1,10-13,16,19H,15H2,2-8H3,(H,26,31)(H,27,29).
What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 440.54 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18010344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).