dioctadecyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate

C58H101N3O9 — CID 166629012

About dioctadecyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate

dioctadecyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate (PubChem CID 166629012) has the molecular formula C58H101N3O9 and a molecular weight of 984.46 g/mol. Its IUPAC name is dioctadecyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: dioctadecyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate
• PubChem CID: 166629012
• Molecular Formula: C58H101N3O9
• Molecular Weight: 984.46 g/mol
• Exact Mass: 983.75
• IUPAC Name: dioctadecyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(O)c(OC)c1)C(C)C)C(=O)OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H101N3O9/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44-69-55(65)43-40-50(58(67)70-45-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)60-57(66)56(48(3)4)61-54(64)47-59-53(63)42-39-49-38-41-51(62)52(46-49)68-5/h38-39,41-42,46,48,50,56,62H,6-37,40,43-45,47H2,1-5H3,(H,59,63)(H,60,66)(H,61,64)/b42-39+/t50-,56+/m1/s1
• InChIKey: BPAQAUIYSNGZPX-XQTIKCFWSA-N
• XLogP: 13.55
• TPSA: 169.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 47
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.46
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dioctadecyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate?

The IUPAC name of dioctadecyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate (CID 166629012) is dioctadecyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate.

What is the SMILES notation for dioctadecyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate?

The canonical SMILES for dioctadecyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate is CCCCCCCCCCCCCCCCCCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(O)c(OC)c1)C(C)C)C(=O)OCCCCCCCCCCCCCCCCCC.

What is the InChIKey of dioctadecyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate?

The InChIKey is BPAQAUIYSNGZPX-XQTIKCFWSA-N. The full InChI is InChI=1S/C58H101N3O9/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44-69-55(65)43-40-50(58(67)70-45-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)60-57(66)56(48(3)4)61-54(64)47-59-53(63)42-39-49-38-41-51(62)52(46-49)68-5/h38-39,41-42,46,48,50,56,62H,6-37,40,43-45,47H2,1-5H3,(H,59,63)(H,60,66)(H,61,64)/b42-39+/t50-,56+/m1/s1.

What are the key properties of dioctadecyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate?

dioctadecyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate has a molecular weight of 984.46 g/mol, XLogP of 13.55, 47 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dioctadecyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate is sourced from PubChem (CID 166629012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).