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

C28H38N4O6 — CID 18021771

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

ethyl 3-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate (PubChem CID 18021771) has the molecular formula C28H38N4O6 and a molecular weight of 526.63 g/mol. Its IUPAC name is ethyl 3-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate
• PubChem CID: 18021771
• Molecular Formula: C28H38N4O6
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.28
• IUPAC Name: ethyl 3-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate
• SMILES: C#Cc1ccccc1C(C(=O)NCCC(=O)OCC)N(CC#N)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC
• InChI: InChI=1S/C28H38N4O6/c1-8-19(4)23(31-27(36)38-28(5,6)7)26(35)32(18-16-29)24(21-14-12-11-13-20(21)9-2)25(34)30-17-15-22(33)37-10-3/h2,11-14,19,23-24H,8,10,15,17-18H2,1,3-7H3,(H,30,34)(H,31,36)
• InChIKey: QQUHOZVAKLDWTR-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 137.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate (CID 18021771) is ethyl 3-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate is C#Cc1ccccc1C(C(=O)NCCC(=O)OCC)N(CC#N)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC.

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

The InChIKey is QQUHOZVAKLDWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O6/c1-8-19(4)23(31-27(36)38-28(5,6)7)26(35)32(18-16-29)24(21-14-12-11-13-20(21)9-2)25(34)30-17-15-22(33)37-10-3/h2,11-14,19,23-24H,8,10,15,17-18H2,1,3-7H3,(H,30,34)(H,31,36).

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

ethyl 3-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate has a molecular weight of 526.63 g/mol, XLogP of 3.07, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18021771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).