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

C33H51N3O6S — CID 18032031

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

ethyl 3-[[2-(2-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]propanoate (PubChem CID 18032031) has the molecular formula C33H51N3O6S and a molecular weight of 617.85 g/mol. Its IUPAC name is ethyl 3-[[2-(2-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(2-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]propanoate
• PubChem CID: 18032031
• Molecular Formula: C33H51N3O6S
• Molecular Weight: 617.85 g/mol
• Exact Mass: 617.35
• IUPAC Name: ethyl 3-[[2-(2-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]propanoate
• SMILES: C#Cc1ccccc1C(C(=O)NCCC(=O)OCC)N(CCCCCCCC)C(=O)C(CCSC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H51N3O6S/c1-8-11-12-13-14-17-23-36(31(39)27(21-24-43-7)35-32(40)42-33(4,5)6)29(26-19-16-15-18-25(26)9-2)30(38)34-22-20-28(37)41-10-3/h2,15-16,18-19,27,29H,8,10-14,17,20-24H2,1,3-7H3,(H,34,38)(H,35,40)
• InChIKey: KRGAKXIZYLPTRZ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.85
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[2-(2-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]propanoate (CID 18032031) is ethyl 3-[[2-(2-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-(2-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]propanoate is C#Cc1ccccc1C(C(=O)NCCC(=O)OCC)N(CCCCCCCC)C(=O)C(CCSC)NC(=O)OC(C)(C)C.

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

The InChIKey is KRGAKXIZYLPTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N3O6S/c1-8-11-12-13-14-17-23-36(31(39)27(21-24-43-7)35-32(40)42-33(4,5)6)29(26-19-16-15-18-25(26)9-2)30(38)34-22-20-28(37)41-10-3/h2,15-16,18-19,27,29H,8,10-14,17,20-24H2,1,3-7H3,(H,34,38)(H,35,40).

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

ethyl 3-[[2-(2-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]propanoate has a molecular weight of 617.85 g/mol, XLogP of 5.61, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(2-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18032031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).