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

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

ethyl 3-[[2-[cyclopropyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate (PubChem CID 18067926) has the molecular formula C32H39N3O7 and a molecular weight of 577.68 g/mol. Its IUPAC name is ethyl 3-[[2-[cyclopropyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate.

Molecular Properties

Compound Name	ethyl 3-[[2-[cyclopropyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate
PubChem CID	18067926
Molecular Formula	C32H39N3O7
Molecular Weight	577.68 g/mol
Exact Mass	577.28
IUPAC Name	ethyl 3-[[2-[cyclopropyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate
SMILES	C#Cc1ccc(C(C(=O)NCCC(=O)OCC)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C2CC2)cc1
InChI	InChI=1S/C32H39N3O7/c1-6-21-8-12-23(13-9-21)28(29(38)33-19-18-27(37)41-7-2)35(24-14-15-24)30(39)26(34-31(40)42-32(3,4)5)20-22-10-16-25(36)17-11-22/h1,8-13,16-17,24,26,28,36H,7,14-15,18-20H2,2-5H3,(H,33,38)(H,34,40)
InChIKey	GINORUUBZHDYFF-UHFFFAOYSA-N
XLogP	3.61
TPSA	134.27 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[cyclopropyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[cyclopropyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate (CID 18067926) is ethyl 3-[[2-[cyclopropyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[cyclopropyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-[cyclopropyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate is C#Cc1ccc(C(C(=O)NCCC(=O)OCC)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C2CC2)cc1.

What is the InChIKey of ethyl 3-[[2-[cyclopropyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate?

The InChIKey is GINORUUBZHDYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O7/c1-6-21-8-12-23(13-9-21)28(29(38)33-19-18-27(37)41-7-2)35(24-14-15-24)30(39)26(34-31(40)42-32(3,4)5)20-22-10-16-25(36)17-11-22/h1,8-13,16-17,24,26,28,36H,7,14-15,18-20H2,2-5H3,(H,33,38)(H,34,40).

What are the key properties of ethyl 3-[[2-[cyclopropyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate?

ethyl 3-[[2-[cyclopropyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate has a molecular weight of 577.68 g/mol, XLogP of 3.61, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[cyclopropyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18067926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).