ethyl 3-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate

C29H47N3O6 — CID 18014586

About ethyl 3-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate (PubChem CID 18014586) has the molecular formula C29H47N3O6 and a molecular weight of 533.71 g/mol. Its IUPAC name is ethyl 3-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
• PubChem CID: 18014586
• Molecular Formula: C29H47N3O6
• Molecular Weight: 533.71 g/mol
• Exact Mass: 533.35
• IUPAC Name: ethyl 3-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
• SMILES: CCCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccc(C)cc1
• InChI: InChI=1S/C29H47N3O6/c1-8-10-11-12-13-20-32(27(35)22(4)31-28(36)38-29(5,6)7)25(23-16-14-21(3)15-17-23)26(34)30-19-18-24(33)37-9-2/h14-17,22,25H,8-13,18-20H2,1-7H3,(H,30,34)(H,31,36)
• InChIKey: GVHXCFAQULQBLC-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.71
LogP ≤ 5	4.82
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-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate (CID 18014586) is ethyl 3-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate is CCCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccc(C)cc1.

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

The InChIKey is GVHXCFAQULQBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O6/c1-8-10-11-12-13-20-32(27(35)22(4)31-28(36)38-29(5,6)7)25(23-16-14-21(3)15-17-23)26(34)30-19-18-24(33)37-9-2/h14-17,22,25H,8-13,18-20H2,1-7H3,(H,30,34)(H,31,36).

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

ethyl 3-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate has a molecular weight of 533.71 g/mol, XLogP of 4.82, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18014586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).