tert-butyl N-[1-[ethynyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C25H29N3O4S — CID 18055560

IUPACtert-butyl N-[1-[ethynyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESC#CN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccccc1
InChIInChI=1S/C25H29N3O4S/c1-6-28(23(30)20(16-33)27-24(31)32-25(3,4)5)21(18-13-8-7-9-14-18)22(29)26-19-15-11-10-12-17(19)2/h1,7-15,20-21,33H,16H2,2-5H3,(H,26,29)(H,27,31)
InChIKeyHBYKXWINRLUHHK-UHFFFAOYSA-N
MW467.59 g/mol
LogP3.92
Rot. Bonds7

About tert-butyl N-[1-[ethynyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[ethynyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18055560) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is tert-butyl N-[1-[ethynyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[ethynyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
PubChem CID18055560
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Nametert-butyl N-[1-[ethynyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESC#CN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccccc1
InChIInChI=1S/C25H29N3O4S/c1-6-28(23(30)20(16-33)27-24(31)32-25(3,4)5)21(18-13-8-7-9-14-18)22(29)26-19-15-11-10-12-17(19)2/h1,7-15,20-21,33H,16H2,2-5H3,(H,26,29)(H,27,31)
InChIKeyHBYKXWINRLUHHK-UHFFFAOYSA-N
XLogP3.92
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055665
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032925
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032763
tert-butyl N-[1-[ethyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055380
tert-butyl N-[1-[ethynyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027120
tert-butyl N-[1-[heptyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060120
tert-butyl N-[1-[ethynyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18067020
tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049863
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-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055667
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate
CID 18010125
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044370

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[ethynyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[ethynyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18055560) is tert-butyl N-[1-[ethynyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[ethynyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[ethynyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is C#CN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-[ethynyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is HBYKXWINRLUHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-6-28(23(30)20(16-33)27-24(31)32-25(3,4)5)21(18-13-8-7-9-14-18)22(29)26-19-15-11-10-12-17(19)2/h1,7-15,20-21,33H,16H2,2-5H3,(H,26,29)(H,27,31).
What are the key properties of tert-butyl N-[1-[ethynyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-[ethynyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 467.59 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[ethynyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18055560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).