ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate

C29H47N3O6S — CID 18030081

IUPACethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate
SMILESCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cc(C)cc(C)c1
InChIInChI=1S/C29H47N3O6S/c1-9-11-15-32(27(35)23(13-16-39-8)31-28(36)38-29(5,6)7)25(22-18-20(3)17-21(4)19-22)26(34)30-14-12-24(33)37-10-2/h17-19,23,25H,9-16H2,1-8H3,(H,30,34)(H,31,36)
InChIKeyOEJBTZVMYYPBDU-UHFFFAOYSA-N
MW565.78 g/mol
LogP4.69
Rot. Bonds15

About ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate (PubChem CID 18030081) has the molecular formula C29H47N3O6S and a molecular weight of 565.78 g/mol. Its IUPAC name is ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate
PubChem CID18030081
Molecular FormulaC29H47N3O6S
Molecular Weight565.78 g/mol
Exact Mass565.32
IUPAC Nameethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate
SMILESCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cc(C)cc(C)c1
InChIInChI=1S/C29H47N3O6S/c1-9-11-15-32(27(35)23(13-16-39-8)31-28(36)38-29(5,6)7)25(22-18-20(3)17-21(4)19-22)26(34)30-14-12-24(33)37-10-2/h17-19,23,25H,9-16H2,1-8H3,(H,30,34)(H,31,36)
InChIKeyOEJBTZVMYYPBDU-UHFFFAOYSA-N
XLogP4.69
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.78
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[[2-(3,5-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate
CID 18031791
ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate
CID 18030066
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030642
ethyl 3-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]propanoate
CID 18032166
methyl 2-[[2-(3,5-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
CID 18031792
methyl 2-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]acetate
CID 18032077
ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate
CID 18030366
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18064161
ethyl 3-[[2-[butyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18035676
tert-butyl N-[1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031090
tert-butyl N-[1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031660
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-phenylacetyl]amino]propanoate
CID 18064116

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate (CID 18030081) is ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate is CCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cc(C)cc(C)c1.
What is the InChIKey of ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate?
The InChIKey is OEJBTZVMYYPBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O6S/c1-9-11-15-32(27(35)23(13-16-39-8)31-28(36)38-29(5,6)7)25(22-18-20(3)17-21(4)19-22)26(34)30-14-12-24(33)37-10-2/h17-19,23,25H,9-16H2,1-8H3,(H,30,34)(H,31,36).
What are the key properties of ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate?
ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate has a molecular weight of 565.78 g/mol, XLogP of 4.69, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18030081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).