ethyl 3-[[2-(3-ethenylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoate

C29H43N3O6 — CID 18040881

About ethyl 3-[[2-(3-ethenylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoate

ethyl 3-[[2-(3-ethenylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoate (PubChem CID 18040881) has the molecular formula C29H43N3O6 and a molecular weight of 529.68 g/mol. Its IUPAC name is ethyl 3-[[2-(3-ethenylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(3-ethenylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoate
• PubChem CID: 18040881
• Molecular Formula: C29H43N3O6
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.32
• IUPAC Name: ethyl 3-[[2-(3-ethenylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoate
• SMILES: C=Cc1cccc(C(C(=O)NCCC(=O)OCC)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C2CC2C)c1
• InChI: InChI=1S/C29H43N3O6/c1-9-20-12-11-13-21(17-20)25(26(34)30-15-14-23(33)37-10-2)32(22-16-19(22)5)27(35)24(18(3)4)31-28(36)38-29(6,7)8/h9,11-13,17-19,22,24-25H,1,10,14-16H2,2-8H3,(H,30,34)(H,31,36)
• InChIKey: YHSFFASBJCOQJS-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(3-ethenylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(3-ethenylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoate (CID 18040881) is ethyl 3-[[2-(3-ethenylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-(3-ethenylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-(3-ethenylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoate is C=Cc1cccc(C(C(=O)NCCC(=O)OCC)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C2CC2C)c1.

What is the InChIKey of ethyl 3-[[2-(3-ethenylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoate?

The InChIKey is YHSFFASBJCOQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O6/c1-9-20-12-11-13-21(17-20)25(26(34)30-15-14-23(33)37-10-2)32(22-16-19(22)5)27(35)24(18(3)4)31-28(36)38-29(6,7)8/h9,11-13,17-19,22,24-25H,1,10,14-16H2,2-8H3,(H,30,34)(H,31,36).

What are the key properties of ethyl 3-[[2-(3-ethenylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoate?

ethyl 3-[[2-(3-ethenylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoate has a molecular weight of 529.68 g/mol, XLogP of 4.23, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(3-ethenylphenyl)-2-[(2-methylcyclopropyl)-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 18040881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).