tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate

C23H33N3O5 — CID 18016914

IUPACtert-butyl N-[2-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
SMILESC#Cc1ccccc1C(C(=O)NC(C)(C)C)N(CCO)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C23H33N3O5/c1-8-16-11-9-10-12-17(16)19(20(29)25-22(2,3)4)26(13-14-27)18(28)15-24-21(30)31-23(5,6)7/h1,9-12,19,27H,13-15H2,2-7H3,(H,24,30)(H,25,29)
InChIKeyJWNCAEJRKRIYRS-UHFFFAOYSA-N
MW431.53 g/mol
LogP1.97
Rot. Bonds7

About tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate (PubChem CID 18016914) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
PubChem CID18016914
Molecular FormulaC23H33N3O5
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Nametert-butyl N-[2-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
SMILESC#Cc1ccccc1C(C(=O)NC(C)(C)C)N(CCO)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C23H33N3O5/c1-8-16-11-9-10-12-17(16)19(20(29)25-22(2,3)4)26(13-14-27)18(28)15-24-21(30)31-23(5,6)7/h1,9-12,19,27H,13-15H2,2-7H3,(H,24,30)(H,25,29)
InChIKeyJWNCAEJRKRIYRS-UHFFFAOYSA-N
XLogP1.97
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
CID 18016921
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022614
methyl 2-[[2-(2-ethynylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
CID 18020347
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019773
methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]acetate
CID 18016837
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034017
tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020514
tert-butyl N-[2-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017184
tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019674
tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034019
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038289
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022899

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate (CID 18016914) is tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate is C#Cc1ccccc1C(C(=O)NC(C)(C)C)N(CCO)C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate?
The InChIKey is JWNCAEJRKRIYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O5/c1-8-16-11-9-10-12-17(16)19(20(29)25-22(2,3)4)26(13-14-27)18(28)15-24-21(30)31-23(5,6)7/h1,9-12,19,27H,13-15H2,2-7H3,(H,24,30)(H,25,29).
What are the key properties of tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate has a molecular weight of 431.53 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18016914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).