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

C28H45N3O6 — CID 18044076

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

ethyl 3-[[2-(2,4-dimethylphenyl)-2-[ethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate (PubChem CID 18044076) has the molecular formula C28H45N3O6 and a molecular weight of 519.68 g/mol. Its IUPAC name is ethyl 3-[[2-(2,4-dimethylphenyl)-2-[ethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(2,4-dimethylphenyl)-2-[ethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
• PubChem CID: 18044076
• Molecular Formula: C28H45N3O6
• Molecular Weight: 519.68 g/mol
• Exact Mass: 519.33
• IUPAC Name: ethyl 3-[[2-(2,4-dimethylphenyl)-2-[ethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1ccc(C)cc1C)N(CC)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H45N3O6/c1-10-31(26(34)22(16-18(3)4)30-27(35)37-28(7,8)9)24(21-13-12-19(5)17-20(21)6)25(33)29-15-14-23(32)36-11-2/h12-13,17-18,22,24H,10-11,14-16H2,1-9H3,(H,29,33)(H,30,35)
• InChIKey: ZKXSRLHLQDTROX-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.68
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2,4-dimethylphenyl)-2-[ethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(2,4-dimethylphenyl)-2-[ethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate (CID 18044076) is ethyl 3-[[2-(2,4-dimethylphenyl)-2-[ethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-(2,4-dimethylphenyl)-2-[ethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1ccc(C)cc1C)N(CC)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C.

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

The InChIKey is ZKXSRLHLQDTROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O6/c1-10-31(26(34)22(16-18(3)4)30-27(35)37-28(7,8)9)24(21-13-12-19(5)17-20(21)6)25(33)29-15-14-23(32)36-11-2/h12-13,17-18,22,24H,10-11,14-16H2,1-9H3,(H,29,33)(H,30,35).

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

ethyl 3-[[2-(2,4-dimethylphenyl)-2-[ethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate has a molecular weight of 519.68 g/mol, XLogP of 4.20, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(2,4-dimethylphenyl)-2-[ethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 18044076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).