tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C23H31N3O4S — CID 18055688

IUPACtert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESC#CN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cccc(C=C)c1
InChIInChI=1S/C23H31N3O4S/c1-8-16-11-10-12-17(13-16)19(20(27)24-15(3)4)26(9-2)21(28)18(14-31)25-22(29)30-23(5,6)7/h2,8,10-13,15,18-19,31H,1,14H2,3-7H3,(H,24,27)(H,25,29)
InChIKeyAAWTWMZPYHXNCG-UHFFFAOYSA-N
MW445.59 g/mol
LogP3.14
Rot. Bonds8

About tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18055688) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
PubChem CID18055688
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Nametert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESC#CN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cccc(C=C)c1
InChIInChI=1S/C23H31N3O4S/c1-8-16-11-10-12-17(13-16)19(20(27)24-15(3)4)26(9-2)21(28)18(14-31)25-22(29)30-23(5,6)7/h2,8,10-13,15,18-19,31H,1,14H2,3-7H3,(H,24,27)(H,25,29)
InChIKeyAAWTWMZPYHXNCG-UHFFFAOYSA-N
XLogP3.14
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.14
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

methyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate
CID 18055702
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027188
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056258
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055793
tert-butyl N-[1-[ethynyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055613
tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044290
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032898
tert-butyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 18044300
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027189
tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049998
tert-butyl N-[1-[ethynyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055601
methyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate
CID 18038602

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18055688) is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is C#CN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cccc(C=C)c1.
What is the InChIKey of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is AAWTWMZPYHXNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-8-16-11-10-12-17(13-16)19(20(27)24-15(3)4)26(9-2)21(28)18(14-31)25-22(29)30-23(5,6)7/h2,8,10-13,15,18-19,31H,1,14H2,3-7H3,(H,24,27)(H,25,29).
What are the key properties of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 445.59 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18055688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).