methyl 2-[[2-(4-ethynylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate

C28H41N3O6S — CID 18060232

About methyl 2-[[2-(4-ethynylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate

methyl 2-[[2-(4-ethynylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate (PubChem CID 18060232) has the molecular formula C28H41N3O6S and a molecular weight of 547.72 g/mol. Its IUPAC name is methyl 2-[[2-(4-ethynylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(4-ethynylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate
• PubChem CID: 18060232
• Molecular Formula: C28H41N3O6S
• Molecular Weight: 547.72 g/mol
• Exact Mass: 547.27
• IUPAC Name: methyl 2-[[2-(4-ethynylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate
• SMILES: C#Cc1ccc(C(C(=O)NCC(=O)OC)N(CCCCCCC)C(=O)C(CS)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C28H41N3O6S/c1-7-9-10-11-12-17-31(26(34)22(19-38)30-27(35)37-28(3,4)5)24(25(33)29-18-23(32)36-6)21-15-13-20(8-2)14-16-21/h2,13-16,22,24,38H,7,9-12,17-19H2,1,3-6H3,(H,29,33)(H,30,35)
• InChIKey: AWNYBNLRSFHNDR-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 114.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.72
LogP ≤ 5	3.62
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': 'thiol_2', '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-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-(4-ethynylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate (CID 18060232) is methyl 2-[[2-(4-ethynylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate.

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

The canonical SMILES for methyl 2-[[2-(4-ethynylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate is C#Cc1ccc(C(C(=O)NCC(=O)OC)N(CCCCCCC)C(=O)C(CS)NC(=O)OC(C)(C)C)cc1.

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

The InChIKey is AWNYBNLRSFHNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O6S/c1-7-9-10-11-12-17-31(26(34)22(19-38)30-27(35)37-28(3,4)5)24(25(33)29-18-23(32)36-6)21-15-13-20(8-2)14-16-21/h2,13-16,22,24,38H,7,9-12,17-19H2,1,3-6H3,(H,29,33)(H,30,35).

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

methyl 2-[[2-(4-ethynylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate has a molecular weight of 547.72 g/mol, XLogP of 3.62, 14 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-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18060232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).