ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propan-2-ylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate

C28H44N4O7 — CID 18063216

About ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propan-2-ylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propan-2-ylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate (PubChem CID 18063216) has the molecular formula C28H44N4O7 and a molecular weight of 548.68 g/mol. Its IUPAC name is ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propan-2-ylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propan-2-ylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate
• PubChem CID: 18063216
• Molecular Formula: C28H44N4O7
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.32
• IUPAC Name: ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propan-2-ylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1c(C)cccc1C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C28H44N4O7/c1-9-38-22(34)15-16-30-25(35)24(23-18(4)11-10-12-19(23)5)32(17(2)3)26(36)20(13-14-21(29)33)31-27(37)39-28(6,7)8/h10-12,17,20,24H,9,13-16H2,1-8H3,(H2,29,33)(H,30,35)(H,31,37)
• InChIKey: AXZJGMPZYHJSHY-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 157.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propan-2-ylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propan-2-ylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate (CID 18063216) is ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propan-2-ylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propan-2-ylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propan-2-ylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1c(C)cccc1C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propan-2-ylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate?

The InChIKey is AXZJGMPZYHJSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O7/c1-9-38-22(34)15-16-30-25(35)24(23-18(4)11-10-12-19(23)5)32(17(2)3)26(36)20(13-14-21(29)33)31-27(37)39-28(6,7)8/h10-12,17,20,24H,9,13-16H2,1-8H3,(H2,29,33)(H,30,35)(H,31,37).

What are the key properties of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propan-2-ylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate?

ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propan-2-ylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate has a molecular weight of 548.68 g/mol, XLogP of 2.81, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propan-2-ylamino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18063216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).