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

C25H33N3O4S — CID 18055274

IUPACtert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C25H33N3O4S/c1-5-28(23(30)20(17-33)27-24(31)32-25(2,3)4)21(19-14-10-7-11-15-19)22(29)26-16-18-12-8-6-9-13-18/h6-15,20-21,33H,5,16-17H2,1-4H3,(H,26,29)(H,27,31)
InChIKeyFHZBLYSOUKPOSO-UHFFFAOYSA-N
MW471.62 g/mol
LogP3.72
Rot. Bonds9

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

tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18055274) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
PubChem CID18055274
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Nametert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C25H33N3O4S/c1-5-28(23(30)20(17-33)27-24(31)32-25(2,3)4)21(19-14-10-7-11-15-19)22(29)26-16-18-12-8-6-9-13-18/h6-15,20-21,33H,5,16-17H2,1-4H3,(H,26,29)(H,27,31)
InChIKeyFHZBLYSOUKPOSO-UHFFFAOYSA-N
XLogP3.72
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058979
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-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057419
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049619
tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043919
tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060569
tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043949
tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032489
tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060224
tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055094
tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-tert-butylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058169
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056980

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18055274) is tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCN(C(=O)C(CS)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]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is FHZBLYSOUKPOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-5-28(23(30)20(17-33)27-24(31)32-25(2,3)4)21(19-14-10-7-11-15-19)22(29)26-16-18-12-8-6-9-13-18/h6-15,20-21,33H,5,16-17H2,1-4H3,(H,26,29)(H,27,31).
What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 471.62 g/mol, XLogP of 3.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18055274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).