tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C26H33N3O4S — CID 18055124

IUPACtert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)NCc2ccccc2)N(C)C(=O)C(CS)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H33N3O4S/c1-6-18-13-10-14-20(15-18)22(23(30)27-16-19-11-8-7-9-12-19)29(5)24(31)21(17-34)28-25(32)33-26(2,3)4/h6-15,21-22,34H,1,16-17H2,2-5H3,(H,27,30)(H,28,32)
InChIKeyUXWPNUUNYAVXBU-UHFFFAOYSA-N
MW483.63 g/mol
LogP3.97
Rot. Bonds9

About tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18055124) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
PubChem CID18055124
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC Nametert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)NCc2ccccc2)N(C)C(=O)C(CS)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H33N3O4S/c1-6-18-13-10-14-20(15-18)22(23(30)27-16-19-11-8-7-9-12-19)29(5)24(31)21(17-34)28-25(32)33-26(2,3)4/h6-15,21-22,34H,1,16-17H2,2-5H3,(H,27,30)(H,28,32)
InChIKeyUXWPNUUNYAVXBU-UHFFFAOYSA-N
XLogP3.97
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 53.97
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)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18020924
tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-tert-butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215751
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-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18212620
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043589
tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215466
tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217461
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18061109
tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-tert-butylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058169
tert-butyl 2-[[2-(3-ethenylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]-3-phenylpropanoate
CID 18066530
tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041729
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055274

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18055124) is tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is C=Cc1cccc(C(C(=O)NCc2ccccc2)N(C)C(=O)C(CS)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is UXWPNUUNYAVXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-6-18-13-10-14-20(15-18)22(23(30)27-16-19-11-8-7-9-12-19)29(5)24(31)21(17-34)28-25(32)33-26(2,3)4/h6-15,21-22,34H,1,16-17H2,2-5H3,(H,27,30)(H,28,32).
What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 483.63 g/mol, XLogP of 3.97, 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)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18055124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).