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

C26H33N5O7 — CID 18050256

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

ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(cyanomethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate (PubChem CID 18050256) has the molecular formula C26H33N5O7 and a molecular weight of 527.58 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(cyanomethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(cyanomethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate
• PubChem CID: 18050256
• Molecular Formula: C26H33N5O7
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.24
• IUPAC Name: ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(cyanomethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate
• SMILES: C#Cc1ccc(C(C(=O)NCCC(=O)OCC)N(CC#N)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C26H33N5O7/c1-6-17-8-10-18(11-9-17)22(23(34)29-14-12-21(33)37-7-2)31(15-13-27)24(35)19(16-20(28)32)30-25(36)38-26(3,4)5/h1,8-11,19,22H,7,12,14-16H2,2-5H3,(H2,28,32)(H,29,34)(H,30,36)
• InChIKey: JYKVDONBIREQHS-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 180.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(cyanomethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate (CID 18050256) is ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(cyanomethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(cyanomethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate is C#Cc1ccc(C(C(=O)NCCC(=O)OCC)N(CC#N)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)cc1.

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

The InChIKey is JYKVDONBIREQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O7/c1-6-17-8-10-18(11-9-17)22(23(34)29-14-12-21(33)37-7-2)31(15-13-27)24(35)19(16-20(28)32)30-25(36)38-26(3,4)5/h1,8-11,19,22H,7,12,14-16H2,2-5H3,(H2,28,32)(H,29,34)(H,30,36).

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

ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(cyanomethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate has a molecular weight of 527.58 g/mol, XLogP of 0.90, 12 rotatable bonds, 3 hydrogen bond donors, and 8 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]-(cyanomethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18050256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).