ethyl 3-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]propanoate

C33H55N3O6S — CID 18032166

About ethyl 3-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]propanoate

ethyl 3-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]propanoate (PubChem CID 18032166) has the molecular formula C33H55N3O6S and a molecular weight of 621.89 g/mol. Its IUPAC name is ethyl 3-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]propanoate
• PubChem CID: 18032166
• Molecular Formula: C33H55N3O6S
• Molecular Weight: 621.89 g/mol
• Exact Mass: 621.38
• IUPAC Name: ethyl 3-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]propanoate
• SMILES: CCCCCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cc(C)ccc1C
• InChI: InChI=1S/C33H55N3O6S/c1-9-11-12-13-14-15-21-36(31(39)27(19-22-43-8)35-32(40)42-33(5,6)7)29(26-23-24(3)16-17-25(26)4)30(38)34-20-18-28(37)41-10-2/h16-17,23,27,29H,9-15,18-22H2,1-8H3,(H,34,38)(H,35,40)
• InChIKey: MQRXUJCCIKZJDV-UHFFFAOYSA-N
• XLogP: 6.25
• 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	621.89
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]propanoate (CID 18032166) is ethyl 3-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]propanoate is CCCCCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cc(C)ccc1C.

What is the InChIKey of ethyl 3-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]propanoate?

The InChIKey is MQRXUJCCIKZJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55N3O6S/c1-9-11-12-13-14-15-21-36(31(39)27(19-22-43-8)35-32(40)42-33(5,6)7)29(26-23-24(3)16-17-25(26)4)30(38)34-20-18-28(37)41-10-2/h16-17,23,27,29H,9-15,18-22H2,1-8H3,(H,34,38)(H,35,40).

What are the key properties of ethyl 3-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]propanoate?

ethyl 3-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]propanoate has a molecular weight of 621.89 g/mol, XLogP of 6.25, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18032166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).