methyl 2-[[2-(2-ethynylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate

C27H39N3O6 — CID 18020347

About methyl 2-[[2-(2-ethynylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate

methyl 2-[[2-(2-ethynylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate (PubChem CID 18020347) has the molecular formula C27H39N3O6 and a molecular weight of 501.62 g/mol. Its IUPAC name is methyl 2-[[2-(2-ethynylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(2-ethynylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
• PubChem CID: 18020347
• Molecular Formula: C27H39N3O6
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.28
• IUPAC Name: methyl 2-[[2-(2-ethynylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
• SMILES: C#Cc1ccccc1C(C(=O)NCC(=O)OC)N(CCCCCCC)C(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H39N3O6/c1-7-9-10-11-14-17-30(22(31)18-29-26(34)36-27(3,4)5)24(25(33)28-19-23(32)35-6)21-16-13-12-15-20(21)8-2/h2,12-13,15-16,24H,7,9-11,14,17-19H2,1,3-6H3,(H,28,33)(H,29,34)
• InChIKey: LOKCSGZTIZRHGZ-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	3.32
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 methyl 2-[[2-(2-ethynylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-(2-ethynylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate (CID 18020347) is methyl 2-[[2-(2-ethynylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-(2-ethynylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-(2-ethynylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate is C#Cc1ccccc1C(C(=O)NCC(=O)OC)N(CCCCCCC)C(=O)CNC(=O)OC(C)(C)C.

What is the InChIKey of methyl 2-[[2-(2-ethynylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate?

The InChIKey is LOKCSGZTIZRHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O6/c1-7-9-10-11-14-17-30(22(31)18-29-26(34)36-27(3,4)5)24(25(33)28-19-23(32)35-6)21-16-13-12-15-20(21)8-2/h2,12-13,15-16,24H,7,9-11,14,17-19H2,1,3-6H3,(H,28,33)(H,29,34).

What are the key properties of methyl 2-[[2-(2-ethynylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate?

methyl 2-[[2-(2-ethynylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate has a molecular weight of 501.62 g/mol, XLogP of 3.32, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(2-ethynylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18020347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).