ethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]propanoate

C34H57N3O6 — CID 18026421

About ethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]propanoate

ethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]propanoate (PubChem CID 18026421) has the molecular formula C34H57N3O6 and a molecular weight of 603.85 g/mol. Its IUPAC name is ethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]propanoate
• PubChem CID: 18026421
• Molecular Formula: C34H57N3O6
• Molecular Weight: 603.85 g/mol
• Exact Mass: 603.42
• IUPAC Name: ethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]propanoate
• SMILES: CCCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NCCC(=O)OCC)c1cccc(C)c1C
• InChI: InChI=1S/C34H57N3O6/c1-10-13-14-15-16-17-23-37(32(40)29(24(4)11-2)36-33(41)43-34(7,8)9)30(27-20-18-19-25(5)26(27)6)31(39)35-22-21-28(38)42-12-3/h18-20,24,29-30H,10-17,21-23H2,1-9H3,(H,35,39)(H,36,41)
• InChIKey: OMQLKHWVEOHWKK-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.85
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(2,3-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]propanoate (CID 18026421) is ethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]propanoate is CCCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NCCC(=O)OCC)c1cccc(C)c1C.

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

The InChIKey is OMQLKHWVEOHWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H57N3O6/c1-10-13-14-15-16-17-23-37(32(40)29(24(4)11-2)36-33(41)43-34(7,8)9)30(27-20-18-19-25(5)26(27)6)31(39)35-22-21-28(38)42-12-3/h18-20,24,29-30H,10-17,21-23H2,1-9H3,(H,35,39)(H,36,41).

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

ethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]propanoate has a molecular weight of 603.85 g/mol, XLogP of 6.54, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(2,3-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18026421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).