methyl 2-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-octylamino]acetyl]amino]acetate

C29H47N3O6S — CID 18060667

About methyl 2-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-octylamino]acetyl]amino]acetate

methyl 2-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-octylamino]acetyl]amino]acetate (PubChem CID 18060667) has the molecular formula C29H47N3O6S and a molecular weight of 565.78 g/mol. Its IUPAC name is methyl 2-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-octylamino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-octylamino]acetyl]amino]acetate
• PubChem CID: 18060667
• Molecular Formula: C29H47N3O6S
• Molecular Weight: 565.78 g/mol
• Exact Mass: 565.32
• IUPAC Name: methyl 2-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-octylamino]acetyl]amino]acetate
• SMILES: CCCCCCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cc(C)ccc1C
• InChI: InChI=1S/C29H47N3O6S/c1-8-9-10-11-12-13-16-32(27(35)23(19-39)31-28(36)38-29(4,5)6)25(26(34)30-18-24(33)37-7)22-17-20(2)14-15-21(22)3/h14-15,17,23,25,39H,8-13,16,18-19H2,1-7H3,(H,30,34)(H,31,36)
• InChIKey: AEFRFXAWPDALAV-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 114.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.78
LogP ≤ 5	4.65
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'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-octylamino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-octylamino]acetyl]amino]acetate (CID 18060667) is methyl 2-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-octylamino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-octylamino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-octylamino]acetyl]amino]acetate is CCCCCCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cc(C)ccc1C.

What is the InChIKey of methyl 2-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-octylamino]acetyl]amino]acetate?

The InChIKey is AEFRFXAWPDALAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O6S/c1-8-9-10-11-12-13-16-32(27(35)23(19-39)31-28(36)38-29(4,5)6)25(26(34)30-18-24(33)37-7)22-17-20(2)14-15-21(22)3/h14-15,17,23,25,39H,8-13,16,18-19H2,1-7H3,(H,30,34)(H,31,36).

What are the key properties of methyl 2-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-octylamino]acetyl]amino]acetate?

methyl 2-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-octylamino]acetyl]amino]acetate has a molecular weight of 565.78 g/mol, XLogP of 4.65, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-octylamino]acetyl]amino]acetate is sourced from PubChem (CID 18060667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).