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

C31H47N3O6 — CID 18025191

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

ethyl 3-[[2-(2-ethynylphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate (PubChem CID 18025191) has the molecular formula C31H47N3O6 and a molecular weight of 557.73 g/mol. Its IUPAC name is ethyl 3-[[2-(2-ethynylphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(2-ethynylphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
• PubChem CID: 18025191
• Molecular Formula: C31H47N3O6
• Molecular Weight: 557.73 g/mol
• Exact Mass: 557.35
• IUPAC Name: ethyl 3-[[2-(2-ethynylphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
• SMILES: C#Cc1ccccc1C(C(=O)NCCC(=O)OCC)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C)(C)CC
• InChI: InChI=1S/C31H47N3O6/c1-11-21(5)25(33-29(38)40-30(6,7)8)28(37)34(31(9,10)13-3)26(23-18-16-15-17-22(23)12-2)27(36)32-20-19-24(35)39-14-4/h2,15-18,21,25-26H,11,13-14,19-20H2,1,3-10H3,(H,32,36)(H,33,38)
• InChIKey: RTIOOEIMLUZISD-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.73
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[2-(2-ethynylphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate (CID 18025191) is ethyl 3-[[2-(2-ethynylphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate.

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

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

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

The InChIKey is RTIOOEIMLUZISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O6/c1-11-21(5)25(33-29(38)40-30(6,7)8)28(37)34(31(9,10)13-3)26(23-18-16-15-17-22(23)12-2)27(36)32-20-19-24(35)39-14-4/h2,15-18,21,25-26H,11,13-14,19-20H2,1,3-10H3,(H,32,36)(H,33,38).

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

ethyl 3-[[2-(2-ethynylphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate has a molecular weight of 557.73 g/mol, XLogP of 4.74, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(2-ethynylphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 18025191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).