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

C32H53N3O6S — CID 18031791

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

ethyl 3-[[2-(3,5-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate (PubChem CID 18031791) has the molecular formula C32H53N3O6S and a molecular weight of 607.86 g/mol. Its IUPAC name is ethyl 3-[[2-(3,5-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(3,5-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate
• PubChem CID: 18031791
• Molecular Formula: C32H53N3O6S
• Molecular Weight: 607.86 g/mol
• Exact Mass: 607.37
• IUPAC Name: ethyl 3-[[2-(3,5-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate
• SMILES: CCCCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cc(C)cc(C)c1
• InChI: InChI=1S/C32H53N3O6S/c1-9-11-12-13-14-18-35(30(38)26(16-19-42-8)34-31(39)41-32(5,6)7)28(25-21-23(3)20-24(4)22-25)29(37)33-17-15-27(36)40-10-2/h20-22,26,28H,9-19H2,1-8H3,(H,33,37)(H,34,39)
• InChIKey: VVDDUKWNODGHGJ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.86
LogP ≤ 5	5.86
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-(3,5-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(3,5-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate (CID 18031791) is ethyl 3-[[2-(3,5-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-(3,5-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate is CCCCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cc(C)cc(C)c1.

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

The InChIKey is VVDDUKWNODGHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53N3O6S/c1-9-11-12-13-14-18-35(30(38)26(16-19-42-8)34-31(39)41-32(5,6)7)28(25-21-23(3)20-24(4)22-25)29(37)33-17-15-27(36)40-10-2/h20-22,26,28H,9-19H2,1-8H3,(H,33,37)(H,34,39).

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

ethyl 3-[[2-(3,5-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate has a molecular weight of 607.86 g/mol, XLogP of 5.86, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(3,5-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 18031791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).