tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C31H33N3O4 — CID 18213051

IUPACtert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESC#CN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C31H33N3O4/c1-5-34(27(25-19-13-8-14-20-25)28(35)32-22-24-17-11-7-12-18-24)29(36)26(21-23-15-9-6-10-16-23)33-30(37)38-31(2,3)4/h1,6-20,26-27H,21-22H2,2-4H3,(H,32,35)(H,33,37)
InChIKeyFWZSNULBHVQOAB-UHFFFAOYSA-N
MW511.62 g/mol
LogP4.60
Rot. Bonds9

About tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18213051) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID18213051
Molecular FormulaC31H33N3O4
Molecular Weight511.62 g/mol
Exact Mass511.25
IUPAC Nametert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESC#CN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C31H33N3O4/c1-5-34(27(25-19-13-8-14-20-25)28(35)32-22-24-17-11-7-12-18-24)29(36)26(21-23-15-9-6-10-16-23)33-30(37)38-31(2,3)4/h1,6-20,26-27H,21-22H2,2-4H3,(H,32,35)(H,33,37)
InChIKeyFWZSNULBHVQOAB-UHFFFAOYSA-N
XLogP4.60
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213066
tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate
CID 18213057
tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18212586
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213336
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050024
tert-butyl 2-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate
CID 18055565
tert-butyl N-[1-[ethynyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213053
tert-butyl 2-[[2-(4-ethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 18213207
tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055784
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-tert-butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18069524
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18061304
tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213441

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18213051) is tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is C#CN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is FWZSNULBHVQOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-5-34(27(25-19-13-8-14-20-25)28(35)32-22-24-17-11-7-12-18-24)29(36)26(21-23-15-9-6-10-16-23)33-30(37)38-31(2,3)4/h1,6-20,26-27H,21-22H2,2-4H3,(H,32,35)(H,33,37).
What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 511.62 g/mol, XLogP of 4.60, 9 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]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18213051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).