ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate

C34H49N3O6 — CID 18217093

About ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate (PubChem CID 18217093) has the molecular formula C34H49N3O6 and a molecular weight of 595.78 g/mol. Its IUPAC name is ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate
• PubChem CID: 18217093
• Molecular Formula: C34H49N3O6
• Molecular Weight: 595.78 g/mol
• Exact Mass: 595.36
• IUPAC Name: ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate
• SMILES: CCCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cccc(C)c1
• InChI: InChI=1S/C34H49N3O6/c1-7-9-10-14-22-37(30(27-19-15-16-25(3)23-27)31(39)35-21-20-29(38)42-8-2)32(40)28(24-26-17-12-11-13-18-26)36-33(41)43-34(4,5)6/h11-13,15-19,23,28,30H,7-10,14,20-22,24H2,1-6H3,(H,35,39)(H,36,41)
• InChIKey: XGXYZFRHDQAGFY-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.78
LogP ≤ 5	5.65
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-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate (CID 18217093) is ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate is CCCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cccc(C)c1.

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

The InChIKey is XGXYZFRHDQAGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O6/c1-7-9-10-14-22-37(30(27-19-15-16-25(3)23-27)31(39)35-21-20-29(38)42-8-2)32(40)28(24-26-17-12-11-13-18-26)36-33(41)43-34(4,5)6/h11-13,15-19,23,28,30H,7-10,14,20-22,24H2,1-6H3,(H,35,39)(H,36,41).

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

ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate has a molecular weight of 595.78 g/mol, XLogP of 5.65, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18217093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).