methyl 2-[[2-(4-ethynylphenyl)-2-[hexyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate

C27H39N3O7 — CID 18036862

About methyl 2-[[2-(4-ethynylphenyl)-2-[hexyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate

methyl 2-[[2-(4-ethynylphenyl)-2-[hexyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate (PubChem CID 18036862) has the molecular formula C27H39N3O7 and a molecular weight of 517.62 g/mol. Its IUPAC name is methyl 2-[[2-(4-ethynylphenyl)-2-[hexyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(4-ethynylphenyl)-2-[hexyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
• PubChem CID: 18036862
• Molecular Formula: C27H39N3O7
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.28
• IUPAC Name: methyl 2-[[2-(4-ethynylphenyl)-2-[hexyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
• SMILES: C#Cc1ccc(C(C(=O)NCC(=O)OC)N(CCCCCC)C(=O)C(CO)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C27H39N3O7/c1-7-9-10-11-16-30(25(34)21(18-31)29-26(35)37-27(3,4)5)23(24(33)28-17-22(32)36-6)20-14-12-19(8-2)13-15-20/h2,12-15,21,23,31H,7,9-11,16-18H2,1,3-6H3,(H,28,33)(H,29,35)
• InChIKey: QZXICLRFEXDCST-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	2.29
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 methyl 2-[[2-(4-ethynylphenyl)-2-[hexyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-(4-ethynylphenyl)-2-[hexyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate (CID 18036862) is methyl 2-[[2-(4-ethynylphenyl)-2-[hexyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-(4-ethynylphenyl)-2-[hexyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-(4-ethynylphenyl)-2-[hexyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate is C#Cc1ccc(C(C(=O)NCC(=O)OC)N(CCCCCC)C(=O)C(CO)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of methyl 2-[[2-(4-ethynylphenyl)-2-[hexyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate?

The InChIKey is QZXICLRFEXDCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O7/c1-7-9-10-11-16-30(25(34)21(18-31)29-26(35)37-27(3,4)5)23(24(33)28-17-22(32)36-6)20-14-12-19(8-2)13-15-20/h2,12-15,21,23,31H,7,9-11,16-18H2,1,3-6H3,(H,28,33)(H,29,35).

What are the key properties of methyl 2-[[2-(4-ethynylphenyl)-2-[hexyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate?

methyl 2-[[2-(4-ethynylphenyl)-2-[hexyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate has a molecular weight of 517.62 g/mol, XLogP of 2.29, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(4-ethynylphenyl)-2-[hexyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18036862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).