ethyl 3-[[2-(2-ethynylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate

C37H51N3O7 — CID 18212323

IUPACethyl 3-[[2-(2-ethynylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate
SMILESC#Cc1ccccc1C(C(=O)NCCC(=O)OCC)N(CCCCCCCC)C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C37H51N3O7/c1-7-10-11-12-13-16-25-40(33(30-18-15-14-17-28(30)8-2)34(43)38-24-23-32(42)46-9-3)35(44)31(39-36(45)47-37(4,5)6)26-27-19-21-29(41)22-20-27/h2,14-15,17-22,31,33,41H,7,9-13,16,23-26H2,1,3-6H3,(H,38,43)(H,39,45)
InChIKeyPRMMOXNEHSQYPL-UHFFFAOYSA-N
MW649.83 g/mol
LogP5.81
Rot. Bonds18

About ethyl 3-[[2-(2-ethynylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate

ethyl 3-[[2-(2-ethynylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate (PubChem CID 18212323) has the molecular formula C37H51N3O7 and a molecular weight of 649.83 g/mol. Its IUPAC name is ethyl 3-[[2-(2-ethynylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(2-ethynylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate
PubChem CID18212323
Molecular FormulaC37H51N3O7
Molecular Weight649.83 g/mol
Exact Mass649.37
IUPAC Nameethyl 3-[[2-(2-ethynylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate
SMILESC#Cc1ccccc1C(C(=O)NCCC(=O)OCC)N(CCCCCCCC)C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C37H51N3O7/c1-7-10-11-12-13-16-25-40(33(30-18-15-14-17-28(30)8-2)34(43)38-24-23-32(42)46-9-3)35(44)31(39-36(45)47-37(4,5)6)26-27-19-21-29(41)22-20-27/h2,14-15,17-22,31,33,41H,7,9-13,16,23-26H2,1,3-6H3,(H,38,43)(H,39,45)
InChIKeyPRMMOXNEHSQYPL-UHFFFAOYSA-N
XLogP5.81
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.83
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 3-[[2-(2-ethynylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate with MolForge

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Related Compounds

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211459
tert-butyl N-[1-[butyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210319
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2-ethynylphenyl)acetyl]amino]propanoate
CID 18053976
ethyl 3-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate
CID 18067371
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068217
ethyl 3-[[2-(2-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]propanoate
CID 18032031
ethyl 3-[[2-(2,4-dimethylphenyl)-2-[heptyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
CID 18212113
ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate
CID 18212368
methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]acetate
CID 18216029
tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211367
ethyl 3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-pentylamino]-2-phenylacetyl]amino]propanoate
CID 18216478
ethyl 3-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-octylamino]acetyl]amino]propanoate
CID 18060426

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2-ethynylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-(2-ethynylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate (CID 18212323) is ethyl 3-[[2-(2-ethynylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-(2-ethynylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-(2-ethynylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate is C#Cc1ccccc1C(C(=O)NCCC(=O)OCC)N(CCCCCCCC)C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[[2-(2-ethynylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate?
The InChIKey is PRMMOXNEHSQYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N3O7/c1-7-10-11-12-13-16-25-40(33(30-18-15-14-17-28(30)8-2)34(43)38-24-23-32(42)46-9-3)35(44)31(39-36(45)47-37(4,5)6)26-27-19-21-29(41)22-20-27/h2,14-15,17-22,31,33,41H,7,9-13,16,23-26H2,1,3-6H3,(H,38,43)(H,39,45).
What are the key properties of ethyl 3-[[2-(2-ethynylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate?
ethyl 3-[[2-(2-ethynylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate has a molecular weight of 649.83 g/mol, XLogP of 5.81, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(2-ethynylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18212323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).