ethyl 3-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate

C29H47N3O6 — CID 18041856

About ethyl 3-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate (PubChem CID 18041856) has the molecular formula C29H47N3O6 and a molecular weight of 533.71 g/mol. Its IUPAC name is ethyl 3-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate
• PubChem CID: 18041856
• Molecular Formula: C29H47N3O6
• Molecular Weight: 533.71 g/mol
• Exact Mass: 533.35
• IUPAC Name: ethyl 3-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1cc(C)ccc1C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)CC
• InChI: InChI=1S/C29H47N3O6/c1-11-21(7)32(27(35)24(18(3)4)31-28(36)38-29(8,9)10)25(22-17-19(5)13-14-20(22)6)26(34)30-16-15-23(33)37-12-2/h13-14,17-18,21,24-25H,11-12,15-16H2,1-10H3,(H,30,34)(H,31,36)
• InChIKey: GBEFRZOAIRCJLK-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.71
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate (CID 18041856) is ethyl 3-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1cc(C)ccc1C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)CC.

What is the InChIKey of ethyl 3-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate?

The InChIKey is GBEFRZOAIRCJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O6/c1-11-21(7)32(27(35)24(18(3)4)31-28(36)38-29(8,9)10)25(22-17-19(5)13-14-20(22)6)26(34)30-16-15-23(33)37-12-2/h13-14,17-18,21,24-25H,11-12,15-16H2,1-10H3,(H,30,34)(H,31,36).

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

ethyl 3-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate has a molecular weight of 533.71 g/mol, XLogP of 4.59, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18041856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).