methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(4-ethylphenyl)acetyl]amino]acetate

C26H40N4O7 — CID 18053152

About methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(4-ethylphenyl)acetyl]amino]acetate

methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(4-ethylphenyl)acetyl]amino]acetate (PubChem CID 18053152) has the molecular formula C26H40N4O7 and a molecular weight of 520.63 g/mol. Its IUPAC name is methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(4-ethylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(4-ethylphenyl)acetyl]amino]acetate
• PubChem CID: 18053152
• Molecular Formula: C26H40N4O7
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.29
• IUPAC Name: methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(4-ethylphenyl)acetyl]amino]acetate
• SMILES: CCc1ccc(C(C(=O)NCC(=O)OC)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)CC)cc1
• InChI: InChI=1S/C26H40N4O7/c1-8-16(3)30(24(34)19(14-20(27)31)29-25(35)37-26(4,5)6)22(23(33)28-15-21(32)36-7)18-12-10-17(9-2)11-13-18/h10-13,16,19,22H,8-9,14-15H2,1-7H3,(H2,27,31)(H,28,33)(H,29,35)
• InChIKey: GEIAJMXAEQBLRJ-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 157.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• 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 methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(4-ethylphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(4-ethylphenyl)acetyl]amino]acetate (CID 18053152) is methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(4-ethylphenyl)acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(4-ethylphenyl)acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(4-ethylphenyl)acetyl]amino]acetate is CCc1ccc(C(C(=O)NCC(=O)OC)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)CC)cc1.

What is the InChIKey of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(4-ethylphenyl)acetyl]amino]acetate?

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

What are the key properties of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(4-ethylphenyl)acetyl]amino]acetate?

methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(4-ethylphenyl)acetyl]amino]acetate has a molecular weight of 520.63 g/mol, XLogP of 1.98, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(4-ethylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18053152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).