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

C26H41N3O6 — CID 18018966

IUPACethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1cc(C)cc(C)c1)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C26H41N3O6/c1-9-19(5)29(21(30)16-28-25(33)35-26(6,7)8)23(20-14-17(3)13-18(4)15-20)24(32)27-12-11-22(31)34-10-2/h13-15,19,23H,9-12,16H2,1-8H3,(H,27,32)(H,28,33)
InChIKeyWSVAPUPLYUWAII-UHFFFAOYSA-N
MW491.63 g/mol
LogP3.57
Rot. Bonds11

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

ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate (PubChem CID 18018966) has the molecular formula C26H41N3O6 and a molecular weight of 491.63 g/mol. Its IUPAC name is ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate
PubChem CID18018966
Molecular FormulaC26H41N3O6
Molecular Weight491.63 g/mol
Exact Mass491.30
IUPAC Nameethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1cc(C)cc(C)c1)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C26H41N3O6/c1-9-19(5)29(21(30)16-28-25(33)35-26(6,7)8)23(20-14-17(3)13-18(4)15-20)24(32)27-12-11-22(31)34-10-2/h13-15,19,23H,9-12,16H2,1-8H3,(H,27,32)(H,28,33)
InChIKeyWSVAPUPLYUWAII-UHFFFAOYSA-N
XLogP3.57
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate
CID 18030366
tert-butyl N-[2-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018964
ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18013161
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18053046
ethyl 3-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate
CID 18024726
ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate
CID 18022956
ethyl 3-[[2-[butan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18047361
ethyl 3-[[2-(3,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate
CID 18060006
tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-butan-2-ylamino]-2-oxoethyl]carbamate
CID 18018839
ethyl 3-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
CID 18011271
ethyl 3-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]propanoate
CID 18024591
tert-butyl N-[2-[butan-2-yl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18018852

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate (CID 18018966) is ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1cc(C)cc(C)c1)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CC.
What is the InChIKey of ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate?
The InChIKey is WSVAPUPLYUWAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O6/c1-9-19(5)29(21(30)16-28-25(33)35-26(6,7)8)23(20-14-17(3)13-18(4)15-20)24(32)27-12-11-22(31)34-10-2/h13-15,19,23H,9-12,16H2,1-8H3,(H,27,32)(H,28,33).
What are the key properties of ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate?
ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate has a molecular weight of 491.63 g/mol, XLogP of 3.57, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18018966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).