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

C34H53N3O6 — CID 18049116

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

ethyl 3-[[2-(4-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]propanoate (PubChem CID 18049116) has the molecular formula C34H53N3O6 and a molecular weight of 599.81 g/mol. Its IUPAC name is ethyl 3-[[2-(4-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(4-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]propanoate
• PubChem CID: 18049116
• Molecular Formula: C34H53N3O6
• Molecular Weight: 599.81 g/mol
• Exact Mass: 599.39
• IUPAC Name: ethyl 3-[[2-(4-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]propanoate
• SMILES: C#Cc1ccc(C(C(=O)NCCC(=O)OCC)N(CCCCCCCC)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C34H53N3O6/c1-9-12-13-14-15-16-23-37(32(40)28(24-25(4)5)36-33(41)43-34(6,7)8)30(27-19-17-26(10-2)18-20-27)31(39)35-22-21-29(38)42-11-3/h2,17-20,25,28,30H,9,11-16,21-24H2,1,3-8H3,(H,35,39)(H,36,41)
• InChIKey: POLMWTBQPSEHEE-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.81
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[2-(4-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]propanoate (CID 18049116) is ethyl 3-[[2-(4-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]propanoate.

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

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

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

The InChIKey is POLMWTBQPSEHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N3O6/c1-9-12-13-14-15-16-23-37(32(40)28(24-25(4)5)36-33(41)43-34(6,7)8)30(27-19-17-26(10-2)18-20-27)31(39)35-22-21-29(38)42-11-3/h2,17-20,25,28,30H,9,11-16,21-24H2,1,3-8H3,(H,35,39)(H,36,41).

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

ethyl 3-[[2-(4-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]propanoate has a molecular weight of 599.81 g/mol, XLogP of 5.91, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(4-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18049116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).