ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(4-ethylphenyl)acetyl]amino]propanoate

C26H40N4O7 — CID 18049731

About ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(4-ethylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(4-ethylphenyl)acetyl]amino]propanoate (PubChem CID 18049731) has the molecular formula C26H40N4O7 and a molecular weight of 520.63 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(4-ethylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(4-ethylphenyl)acetyl]amino]propanoate
• PubChem CID: 18049731
• Molecular Formula: C26H40N4O7
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.29
• IUPAC Name: ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(4-ethylphenyl)acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1ccc(CC)cc1)N(CC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H40N4O7/c1-7-17-10-12-18(13-11-17)22(23(33)28-15-14-21(32)36-9-3)30(8-2)24(34)19(16-20(27)31)29-25(35)37-26(4,5)6/h10-13,19,22H,7-9,14-16H2,1-6H3,(H2,27,31)(H,28,33)(H,29,35)
• InChIKey: MLWZTKSBAAGGJR-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 157.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(4-ethylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(4-ethylphenyl)acetyl]amino]propanoate (CID 18049731) is ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(4-ethylphenyl)acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(4-ethylphenyl)acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(4-ethylphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1ccc(CC)cc1)N(CC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C.

What is the InChIKey of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(4-ethylphenyl)acetyl]amino]propanoate?

The InChIKey is MLWZTKSBAAGGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O7/c1-7-17-10-12-18(13-11-17)22(23(33)28-15-14-21(32)36-9-3)30(8-2)24(34)19(16-20(27)31)29-25(35)37-26(4,5)6/h10-13,19,22H,7-9,14-16H2,1-6H3,(H2,27,31)(H,28,33)(H,29,35).

What are the key properties of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(4-ethylphenyl)acetyl]amino]propanoate?

ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(4-ethylphenyl)acetyl]amino]propanoate has a molecular weight of 520.63 g/mol, XLogP of 1.98, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(4-ethylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18049731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).