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

C30H44N4O7 — CID 18053976

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

ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2-ethynylphenyl)acetyl]amino]propanoate (PubChem CID 18053976) has the molecular formula C30H44N4O7 and a molecular weight of 572.70 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2-ethynylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2-ethynylphenyl)acetyl]amino]propanoate
• PubChem CID: 18053976
• Molecular Formula: C30H44N4O7
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.32
• IUPAC Name: ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2-ethynylphenyl)acetyl]amino]propanoate
• SMILES: C#Cc1ccccc1C(C(=O)NCCC(=O)OCC)N(CCCCCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H44N4O7/c1-7-10-11-14-19-34(28(38)23(20-24(31)35)33-29(39)41-30(4,5)6)26(22-16-13-12-15-21(22)8-2)27(37)32-18-17-25(36)40-9-3/h2,12-13,15-16,23,26H,7,9-11,14,17-20H2,1,3-6H3,(H2,31,35)(H,32,37)(H,33,39)
• InChIKey: GLKIHKIDNNIQAA-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 157.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2-ethynylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2-ethynylphenyl)acetyl]amino]propanoate (CID 18053976) is ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2-ethynylphenyl)acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2-ethynylphenyl)acetyl]amino]propanoate is C#Cc1ccccc1C(C(=O)NCCC(=O)OCC)N(CCCCCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C.

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

The InChIKey is GLKIHKIDNNIQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O7/c1-7-10-11-14-19-34(28(38)23(20-24(31)35)33-29(39)41-30(4,5)6)26(22-16-13-12-15-21(22)8-2)27(37)32-18-17-25(36)40-9-3/h2,12-13,15-16,23,26H,7,9-11,14,17-20H2,1,3-6H3,(H2,31,35)(H,32,37)(H,33,39).

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

ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2-ethynylphenyl)acetyl]amino]propanoate has a molecular weight of 572.70 g/mol, XLogP of 2.96, 16 rotatable bonds, 3 hydrogen bond donors, and 7 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]-hexylamino]-2-(2-ethynylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18053976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).