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

C27H42N4O8 — CID 18062661

IUPACethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-hydroxyethyl)amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1cc(C)ccc1C)N(CCO)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H42N4O8/c1-7-38-22(34)12-13-29-24(35)23(19-16-17(2)8-9-18(19)3)31(14-15-32)25(36)20(10-11-21(28)33)30-26(37)39-27(4,5)6/h8-9,16,20,23,32H,7,10-15H2,1-6H3,(H2,28,33)(H,29,35)(H,30,37)
InChIKeyBFKSOCGWKKBQPM-UHFFFAOYSA-N
MW550.65 g/mol
LogP1.39
Rot. Bonds14

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

ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-hydroxyethyl)amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate (PubChem CID 18062661) has the molecular formula C27H42N4O8 and a molecular weight of 550.65 g/mol. Its IUPAC name is ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-hydroxyethyl)amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-hydroxyethyl)amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate
PubChem CID18062661
Molecular FormulaC27H42N4O8
Molecular Weight550.65 g/mol
Exact Mass550.30
IUPAC Nameethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-hydroxyethyl)amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1cc(C)ccc1C)N(CCO)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H42N4O8/c1-7-38-22(34)12-13-29-24(35)23(19-16-17(2)8-9-18(19)3)31(14-15-32)25(36)20(10-11-21(28)33)30-26(37)39-27(4,5)6/h8-9,16,20,23,32H,7,10-15H2,1-6H3,(H2,28,33)(H,29,35)(H,30,37)
InChIKeyBFKSOCGWKKBQPM-UHFFFAOYSA-N
XLogP1.39
TPSA177.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.65
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3-[[2-(2,5-dimethylphenyl)-2-[2-hydroxyethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
CID 18045561
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-methylbutan-2-yl)amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate
CID 18065226
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-pentylamino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate
CID 18064942
ethyl 3-[[2-(2,5-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate
CID 18037866
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethylamino]-2-(2-methylphenyl)acetyl]amino]propanoate
CID 18061011
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062934
tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18061225
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062939
ethyl 3-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]propanoate
CID 18032166
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-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate
CID 18064326
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066354

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-hydroxyethyl)amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-hydroxyethyl)amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate (CID 18062661) is ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-hydroxyethyl)amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-hydroxyethyl)amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-hydroxyethyl)amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1cc(C)ccc1C)N(CCO)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-hydroxyethyl)amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate?
The InChIKey is BFKSOCGWKKBQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O8/c1-7-38-22(34)12-13-29-24(35)23(19-16-17(2)8-9-18(19)3)31(14-15-32)25(36)20(10-11-21(28)33)30-26(37)39-27(4,5)6/h8-9,16,20,23,32H,7,10-15H2,1-6H3,(H2,28,33)(H,29,35)(H,30,37).
What are the key properties of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-hydroxyethyl)amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate?
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-hydroxyethyl)amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate has a molecular weight of 550.65 g/mol, XLogP of 1.39, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-hydroxyethyl)amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18062661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).