ethyl 3-[[2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate

C27H39N3O6 — CID 18044226

About ethyl 3-[[2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate (PubChem CID 18044226) has the molecular formula C27H39N3O6 and a molecular weight of 501.62 g/mol. Its IUPAC name is ethyl 3-[[2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
• PubChem CID: 18044226
• Molecular Formula: C27H39N3O6
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.28
• IUPAC Name: ethyl 3-[[2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
• SMILES: C#CN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccc(C)cc1
• InChI: InChI=1S/C27H39N3O6/c1-9-30(25(33)21(17-18(3)4)29-26(34)36-27(6,7)8)23(20-13-11-19(5)12-14-20)24(32)28-16-15-22(31)35-10-2/h1,11-14,18,21,23H,10,15-17H2,2-8H3,(H,28,32)(H,29,34)
• InChIKey: GBKHDAXHENAAGK-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate (CID 18044226) is ethyl 3-[[2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate is C#CN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1ccc(C)cc1.

What is the InChIKey of ethyl 3-[[2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate?

The InChIKey is GBKHDAXHENAAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O6/c1-9-30(25(33)21(17-18(3)4)29-26(34)36-27(6,7)8)23(20-13-11-19(5)12-14-20)24(32)28-16-15-22(31)35-10-2/h1,11-14,18,21,23H,10,15-17H2,2-8H3,(H,28,32)(H,29,34).

What are the key properties of ethyl 3-[[2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate?

ethyl 3-[[2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate has a molecular weight of 501.62 g/mol, XLogP of 3.46, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[ethynyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18044226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).