ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]propanoate

C33H45N3O7 — CID 18069486

IUPACethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1c(C)cccc1C)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C1CC1C
InChIInChI=1S/C33H45N3O7/c1-8-42-27(38)16-17-34-30(39)29(28-20(2)10-9-11-21(28)3)36(26-18-22(26)4)31(40)25(35-32(41)43-33(5,6)7)19-23-12-14-24(37)15-13-23/h9-15,22,25-26,29,37H,8,16-19H2,1-7H3,(H,34,39)(H,35,41)
InChIKeyYFGBIMMXNSHPCY-UHFFFAOYSA-N
MW595.74 g/mol
LogP4.49
Rot. Bonds12

About ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]propanoate

ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]propanoate (PubChem CID 18069486) has the molecular formula C33H45N3O7 and a molecular weight of 595.74 g/mol. Its IUPAC name is ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]propanoate
PubChem CID18069486
Molecular FormulaC33H45N3O7
Molecular Weight595.74 g/mol
Exact Mass595.33
IUPAC Nameethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1c(C)cccc1C)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C1CC1C
InChIInChI=1S/C33H45N3O7/c1-8-42-27(38)16-17-34-30(39)29(28-20(2)10-9-11-21(28)3)36(26-18-22(26)4)31(40)25(35-32(41)43-33(5,6)7)19-23-12-14-24(37)15-13-23/h9-15,22,25-26,29,37H,8,16-19H2,1-7H3,(H,34,39)(H,35,41)
InChIKeyYFGBIMMXNSHPCY-UHFFFAOYSA-N
XLogP4.49
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.74
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]propanoate with MolForge

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Related Compounds

ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate
CID 18214153
ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate
CID 18058026
ethyl 3-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18069006
methyl 2-[[2-(4-hydroxyphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]acetate
CID 18069337
ethyl 3-[[2-[cyclobutyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18069021
methyl 2-[[2-(3-hydroxyphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]acetate
CID 18069322
ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate
CID 18214093
ethyl 3-[[2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate
CID 18067146
ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]acetyl]amino]propanoate
CID 18068901
methyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[(2-methylcyclopropyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate
CID 18215519
ethyl 3-[[2-[tert-butyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
CID 18209998
ethyl 3-[[2-(2,3-dimethylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoate
CID 18040956

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]propanoate (CID 18069486) is ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1c(C)cccc1C)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C1CC1C.
What is the InChIKey of ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]propanoate?
The InChIKey is YFGBIMMXNSHPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O7/c1-8-42-27(38)16-17-34-30(39)29(28-20(2)10-9-11-21(28)3)36(26-18-22(26)4)31(40)25(35-32(41)43-33(5,6)7)19-23-12-14-24(37)15-13-23/h9-15,22,25-26,29,37H,8,16-19H2,1-7H3,(H,34,39)(H,35,41).
What are the key properties of ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]propanoate?
ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]propanoate has a molecular weight of 595.74 g/mol, XLogP of 4.49, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(2-methylcyclopropyl)amino]acetyl]amino]propanoate is sourced from PubChem (CID 18069486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).