methyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]acetate

C31H49N3O6S — CID 18032047

About methyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]acetate

methyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]acetate (PubChem CID 18032047) has the molecular formula C31H49N3O6S and a molecular weight of 591.82 g/mol. Its IUPAC name is methyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]acetate
• PubChem CID: 18032047
• Molecular Formula: C31H49N3O6S
• Molecular Weight: 591.82 g/mol
• Exact Mass: 591.33
• IUPAC Name: methyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]acetate
• SMILES: C=Cc1cccc(C(C(=O)NCC(=O)OC)N(CCCCCCCC)C(=O)C(CCSC)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C31H49N3O6S/c1-8-10-11-12-13-14-19-34(29(37)25(18-20-41-7)33-30(38)40-31(3,4)5)27(28(36)32-22-26(35)39-6)24-17-15-16-23(9-2)21-24/h9,15-17,21,25,27H,2,8,10-14,18-20,22H2,1,3-7H3,(H,32,36)(H,33,38)
• InChIKey: ALLPVWQPYXBUGJ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.82
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]acetate (CID 18032047) is methyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]acetate is C=Cc1cccc(C(C(=O)NCC(=O)OC)N(CCCCCCCC)C(=O)C(CCSC)NC(=O)OC(C)(C)C)c1.

What is the InChIKey of methyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]acetate?

The InChIKey is ALLPVWQPYXBUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N3O6S/c1-8-10-11-12-13-14-19-34(29(37)25(18-20-41-7)33-30(38)40-31(3,4)5)27(28(36)32-22-26(35)39-6)24-17-15-16-23(9-2)21-24/h9,15-17,21,25,27H,2,8,10-14,18-20,22H2,1,3-7H3,(H,32,36)(H,33,38).

What are the key properties of methyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]acetate?

methyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]acetate has a molecular weight of 591.82 g/mol, XLogP of 5.50, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]acetate is sourced from PubChem (CID 18032047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).