ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(3-ethenylphenyl)acetyl]amino]propanoate

C25H36N4O7 — CID 18049431

IUPACethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(3-ethenylphenyl)acetyl]amino]propanoate
SMILESC=Cc1cccc(C(C(=O)NCCC(=O)OCC)N(C)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H36N4O7/c1-7-16-10-9-11-17(14-16)21(22(32)27-13-12-20(31)35-8-2)29(6)23(33)18(15-19(26)30)28-24(34)36-25(3,4)5/h7,9-11,14,18,21H,1,8,12-13,15H2,2-6H3,(H2,26,30)(H,27,32)(H,28,34)
InChIKeyHPTARTXETYJGKU-UHFFFAOYSA-N
MW504.58 g/mol
LogP1.67
Rot. Bonds12

About ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(3-ethenylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(3-ethenylphenyl)acetyl]amino]propanoate (PubChem CID 18049431) has the molecular formula C25H36N4O7 and a molecular weight of 504.58 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(3-ethenylphenyl)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(3-ethenylphenyl)acetyl]amino]propanoate
PubChem CID18049431
Molecular FormulaC25H36N4O7
Molecular Weight504.58 g/mol
Exact Mass504.26
IUPAC Nameethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(3-ethenylphenyl)acetyl]amino]propanoate
SMILESC=Cc1cccc(C(C(=O)NCCC(=O)OCC)N(C)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H36N4O7/c1-7-16-10-9-11-17(14-16)21(22(32)27-13-12-20(31)35-8-2)29(6)23(33)18(15-19(26)30)28-24(34)36-25(3,4)5/h7,9-11,14,18,21H,1,8,12-13,15H2,2-6H3,(H2,26,30)(H,27,32)(H,28,34)
InChIKeyHPTARTXETYJGKU-UHFFFAOYSA-N
XLogP1.67
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(3-ethenylphenyl)acetyl]amino]propanoate
CID 18064536
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-prop-2-enylamino]-2-(3-ethenylphenyl)acetyl]amino]propanoate
CID 18061971
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18050481
ethyl 3-[[2-(3-ethenylphenyl)-2-[5-methylhexan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
CID 18048576
ethyl 3-[[2-(3-ethenylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]acetyl]amino]propanoate
CID 18044871
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-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-phenylacetyl]amino]propanoate
CID 18050436
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclobutylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18051906
tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclobutylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051985
ethyl 3-[[2-(3-ethenylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
CID 18022641
tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053694
ethyl 3-[[2-(3,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate
CID 18212713

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(3-ethenylphenyl)acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(3-ethenylphenyl)acetyl]amino]propanoate (CID 18049431) is ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(3-ethenylphenyl)acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(3-ethenylphenyl)acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(3-ethenylphenyl)acetyl]amino]propanoate is C=Cc1cccc(C(C(=O)NCCC(=O)OCC)N(C)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(3-ethenylphenyl)acetyl]amino]propanoate?
The InChIKey is HPTARTXETYJGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O7/c1-7-16-10-9-11-17(14-16)21(22(32)27-13-12-20(31)35-8-2)29(6)23(33)18(15-19(26)30)28-24(34)36-25(3,4)5/h7,9-11,14,18,21H,1,8,12-13,15H2,2-6H3,(H2,26,30)(H,27,32)(H,28,34).
What are the key properties of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(3-ethenylphenyl)acetyl]amino]propanoate?
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(3-ethenylphenyl)acetyl]amino]propanoate has a molecular weight of 504.58 g/mol, XLogP of 1.67, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(3-ethenylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18049431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).