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

C29H47N3O6S — CID 18030066

IUPACethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate
SMILESCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccc(CC)cc1
InChIInChI=1S/C29H47N3O6S/c1-8-11-19-32(27(35)23(17-20-39-7)31-28(36)38-29(4,5)6)25(22-14-12-21(9-2)13-15-22)26(34)30-18-16-24(33)37-10-3/h12-15,23,25H,8-11,16-20H2,1-7H3,(H,30,34)(H,31,36)
InChIKeyPPGOAAHWTIAZCO-UHFFFAOYSA-N
MW565.78 g/mol
LogP4.63
Rot. Bonds16

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

ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate (PubChem CID 18030066) 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-(4-ethylphenyl)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate
PubChem CID18030066
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-(4-ethylphenyl)acetyl]amino]propanoate
SMILESCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccc(CC)cc1
InChIInChI=1S/C29H47N3O6S/c1-8-11-19-32(27(35)23(17-20-39-7)31-28(36)38-29(4,5)6)25(22-14-12-21(9-2)13-15-22)26(34)30-18-16-24(33)37-10-3/h12-15,23,25H,8-11,16-20H2,1-7H3,(H,30,34)(H,31,36)
InChIKeyPPGOAAHWTIAZCO-UHFFFAOYSA-N
XLogP4.63
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.78
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate
CID 18030081
ethyl 3-[[2-(3,5-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate
CID 18031791
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028632
ethyl 3-[[2-(4-ethylphenyl)-2-[heptyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
CID 18048876
ethyl 3-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]propanoate
CID 18034341
ethyl 3-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]propanoate
CID 18032166
ethyl 3-[[2-[butyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18035676
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-phenylacetyl]amino]propanoate
CID 18064116
ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18058476
methyl 2-[[2-(4-ethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
CID 18028357
tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028540
tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030064

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate (CID 18030066) is ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate is CCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccc(CC)cc1.
What is the InChIKey of ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate?
The InChIKey is PPGOAAHWTIAZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O6S/c1-8-11-19-32(27(35)23(17-20-39-7)31-28(36)38-29(4,5)6)25(22-14-12-21(9-2)13-15-22)26(34)30-18-16-24(33)37-10-3/h12-15,23,25H,8-11,16-20H2,1-7H3,(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-(4-ethylphenyl)acetyl]amino]propanoate?
ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate has a molecular weight of 565.78 g/mol, XLogP of 4.63, 16 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-(4-ethylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18030066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).