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

C37H55N3O6 — CID 18218128

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

ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-octylamino]acetyl]amino]propanoate (PubChem CID 18218128) has the molecular formula C37H55N3O6 and a molecular weight of 637.86 g/mol. Its IUPAC name is ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-octylamino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-octylamino]acetyl]amino]propanoate
• PubChem CID: 18218128
• Molecular Formula: C37H55N3O6
• Molecular Weight: 637.86 g/mol
• Exact Mass: 637.41
• IUPAC Name: ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-octylamino]acetyl]amino]propanoate
• SMILES: CCCCCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccc(C)c(C)c1
• InChI: InChI=1S/C37H55N3O6/c1-8-10-11-12-13-17-24-40(35(43)31(26-29-18-15-14-16-19-29)39-36(44)46-37(5,6)7)33(30-21-20-27(3)28(4)25-30)34(42)38-23-22-32(41)45-9-2/h14-16,18-21,25,31,33H,8-13,17,22-24,26H2,1-7H3,(H,38,42)(H,39,44)
• InChIKey: NFLGVZXMRWEURF-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.86
LogP ≤ 5	6.74
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-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-octylamino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-octylamino]acetyl]amino]propanoate (CID 18218128) is ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-octylamino]acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-octylamino]acetyl]amino]propanoate is CCCCCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccc(C)c(C)c1.

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

The InChIKey is NFLGVZXMRWEURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N3O6/c1-8-10-11-12-13-17-24-40(35(43)31(26-29-18-15-14-16-19-29)39-36(44)46-37(5,6)7)33(30-21-20-27(3)28(4)25-30)34(42)38-23-22-32(41)45-9-2/h14-16,18-21,25,31,33H,8-13,17,22-24,26H2,1-7H3,(H,38,42)(H,39,44).

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

ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-octylamino]acetyl]amino]propanoate has a molecular weight of 637.86 g/mol, XLogP of 6.74, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-octylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18218128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).