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

C31H51N3O6 — CID 18048066

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

ethyl 3-[[2-(2,4-dimethylphenyl)-2-[2-methylbutan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate (PubChem CID 18048066) has the molecular formula C31H51N3O6 and a molecular weight of 561.76 g/mol. Its IUPAC name is ethyl 3-[[2-(2,4-dimethylphenyl)-2-[2-methylbutan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(2,4-dimethylphenyl)-2-[2-methylbutan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
• PubChem CID: 18048066
• Molecular Formula: C31H51N3O6
• Molecular Weight: 561.76 g/mol
• Exact Mass: 561.38
• IUPAC Name: ethyl 3-[[2-(2,4-dimethylphenyl)-2-[2-methylbutan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1ccc(C)cc1C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)(C)CC
• InChI: InChI=1S/C31H51N3O6/c1-12-31(10,11)34(28(37)24(18-20(3)4)33-29(38)40-30(7,8)9)26(23-15-14-21(5)19-22(23)6)27(36)32-17-16-25(35)39-13-2/h14-15,19-20,24,26H,12-13,16-18H2,1-11H3,(H,32,36)(H,33,38)
• InChIKey: HPCJNXOTKUNQGV-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.76
LogP ≤ 5	5.37
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-[2-methylbutan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(2,4-dimethylphenyl)-2-[2-methylbutan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate (CID 18048066) is ethyl 3-[[2-(2,4-dimethylphenyl)-2-[2-methylbutan-2-yl-[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-[2-methylbutan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate?

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

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

The InChIKey is HPCJNXOTKUNQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N3O6/c1-12-31(10,11)34(28(37)24(18-20(3)4)33-29(38)40-30(7,8)9)26(23-15-14-21(5)19-22(23)6)27(36)32-17-16-25(35)39-13-2/h14-15,19-20,24,26H,12-13,16-18H2,1-11H3,(H,32,36)(H,33,38).

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

ethyl 3-[[2-(2,4-dimethylphenyl)-2-[2-methylbutan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate has a molecular weight of 561.76 g/mol, XLogP of 5.37, 13 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-[2-methylbutan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 18048066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).