tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C28H37N3O4 — CID 18039029

IUPACtert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C28H37N3O4/c1-7-18-31(26(33)23(20(2)3)30-27(34)35-28(4,5)6)24(22-16-12-9-13-17-22)25(32)29-19-21-14-10-8-11-15-21/h7-17,20,23-24H,1,18-19H2,2-6H3,(H,29,32)(H,30,34)
InChIKeyQAVXOPRZUQEUFY-UHFFFAOYSA-N
MW479.62 g/mol
LogP4.61
Rot. Bonds10

About tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18039029) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18039029
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Nametert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C28H37N3O4/c1-7-18-31(26(33)23(20(2)3)30-27(34)35-28(4,5)6)24(22-16-12-9-13-17-22)25(32)29-19-21-14-10-8-11-15-21/h7-17,20,23-24H,1,18-19H2,2-6H3,(H,29,32)(H,30,34)
InChIKeyQAVXOPRZUQEUFY-UHFFFAOYSA-N
XLogP4.61
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038744
tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038339
tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039034
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021074
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021925
tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038804
tert-butyl N-[1-[[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043109
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022499
tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-tert-butylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041174
tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039824
tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040319
tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-tert-butylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041099

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18039029) is tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate is C=CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCc1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is QAVXOPRZUQEUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-7-18-31(26(33)23(20(2)3)30-27(34)35-28(4,5)6)24(22-16-12-9-13-17-22)25(32)29-19-21-14-10-8-11-15-21/h7-17,20,23-24H,1,18-19H2,2-6H3,(H,29,32)(H,30,34).
What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 479.62 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18039029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).