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

C29H45N3O6S — CID 18031192

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

methyl 2-[[2-(3-ethenylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate (PubChem CID 18031192) has the molecular formula C29H45N3O6S and a molecular weight of 563.76 g/mol. Its IUPAC name is methyl 2-[[2-(3-ethenylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(3-ethenylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
• PubChem CID: 18031192
• Molecular Formula: C29H45N3O6S
• Molecular Weight: 563.76 g/mol
• Exact Mass: 563.30
• IUPAC Name: methyl 2-[[2-(3-ethenylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
• SMILES: C=Cc1cccc(C(C(=O)NCC(=O)OC)N(CCCCCC)C(=O)C(CCSC)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C29H45N3O6S/c1-8-10-11-12-17-32(27(35)23(16-18-39-7)31-28(36)38-29(3,4)5)25(26(34)30-20-24(33)37-6)22-15-13-14-21(9-2)19-22/h9,13-15,19,23,25H,2,8,10-12,16-18,20H2,1,3-7H3,(H,30,34)(H,31,36)
• InChIKey: SAHSIGYCJFYSTE-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.76
LogP ≤ 5	4.72
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-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-(3-ethenylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate (CID 18031192) is methyl 2-[[2-(3-ethenylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate.

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

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

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

The InChIKey is SAHSIGYCJFYSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3O6S/c1-8-10-11-12-17-32(27(35)23(16-18-39-7)31-28(36)38-29(3,4)5)25(26(34)30-20-24(33)37-6)22-15-13-14-21(9-2)19-22/h9,13-15,19,23,25H,2,8,10-12,16-18,20H2,1,3-7H3,(H,30,34)(H,31,36).

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

methyl 2-[[2-(3-ethenylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate has a molecular weight of 563.76 g/mol, XLogP of 4.72, 16 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-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18031192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).