(2S)-1-[[2-[2-[2-(5-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminabicyclo[7.5.2]hexadecan-12-yl)ethoxy]ethoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid

C43H54AlFN4O8 — CID 177068463

About (2S)-1-[[2-[2-[2-(5-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminabicyclo[7.5.2]hexadecan-12-yl)ethoxy]ethoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[2-[2-[2-(5-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminabicyclo[7.5.2]hexadecan-12-yl)ethoxy]ethoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 177068463) has the molecular formula C43H54AlFN4O8 and a molecular weight of 800.91 g/mol. Its IUPAC name is (2S)-1-[[2-[2-[2-(5-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminabicyclo[7.5.2]hexadecan-12-yl)ethoxy]ethoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[2-[2-[2-(5-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminabicyclo[7.5.2]hexadecan-12-yl)ethoxy]ethoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 177068463
• Molecular Formula: C43H54AlFN4O8
• Molecular Weight: 800.91 g/mol
• Exact Mass: 800.37
• IUPAC Name: (2S)-1-[[2-[2-[2-(5-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminabicyclo[7.5.2]hexadecan-12-yl)ethoxy]ethoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1cc(CN2CCCC[C@H]2C(=O)O)c(OCCOCCN2CCN3CCN(CC2)CC(=O)O[Al](F)OC(=O)C3)cc1/C=C/c1cccc(-c2ccccc2)c1C
• InChI: InChI=1S/C43H56N4O8.Al.FH/c1-32-27-37(29-47-16-7-6-13-39(47)43(52)53)40(28-36(32)15-14-34-11-8-12-38(33(34)2)35-9-4-3-5-10-35)55-26-25-54-24-23-44-17-19-45(30-41(48)49)21-22-46(20-18-44)31-42(50)51;;/h3-5,8-12,14-15,27-28,39H,6-7,13,16-26,29-31H2,1-2H3,(H,48,49)(H,50,51)(H,52,53);;1H/q;+3;/p-3/b15-14+;;/t39-;;/m0../s1
• InChIKey: UWCDSENHVMKXSI-JEUYZJMCSA-K
• XLogP: 4.95
• TPSA: 121.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.91
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-[2-[2-(5-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminabicyclo[7.5.2]hexadecan-12-yl)ethoxy]ethoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[2-[2-[2-(5-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminabicyclo[7.5.2]hexadecan-12-yl)ethoxy]ethoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid (CID 177068463) is (2S)-1-[[2-[2-[2-(5-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminabicyclo[7.5.2]hexadecan-12-yl)ethoxy]ethoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[2-[2-[2-(5-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminabicyclo[7.5.2]hexadecan-12-yl)ethoxy]ethoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[2-[2-[2-(5-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminabicyclo[7.5.2]hexadecan-12-yl)ethoxy]ethoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid is Cc1cc(CN2CCCC[C@H]2C(=O)O)c(OCCOCCN2CCN3CCN(CC2)CC(=O)O[Al](F)OC(=O)C3)cc1/C=C/c1cccc(-c2ccccc2)c1C.

What is the InChIKey of (2S)-1-[[2-[2-[2-(5-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminabicyclo[7.5.2]hexadecan-12-yl)ethoxy]ethoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid?

The InChIKey is UWCDSENHVMKXSI-JEUYZJMCSA-K. The full InChI is InChI=1S/C43H56N4O8.Al.FH/c1-32-27-37(29-47-16-7-6-13-39(47)43(52)53)40(28-36(32)15-14-34-11-8-12-38(33(34)2)35-9-4-3-5-10-35)55-26-25-54-24-23-44-17-19-45(30-41(48)49)21-22-46(20-18-44)31-42(50)51;;/h3-5,8-12,14-15,27-28,39H,6-7,13,16-26,29-31H2,1-2H3,(H,48,49)(H,50,51)(H,52,53);;1H/q;+3;/p-3/b15-14+;;/t39-;;/m0../s1.

What are the key properties of (2S)-1-[[2-[2-[2-(5-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminabicyclo[7.5.2]hexadecan-12-yl)ethoxy]ethoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid?

(2S)-1-[[2-[2-[2-(5-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminabicyclo[7.5.2]hexadecan-12-yl)ethoxy]ethoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 800.91 g/mol, XLogP of 4.95, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[2-[2-[2-(5-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminabicyclo[7.5.2]hexadecan-12-yl)ethoxy]ethoxy]-5-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 177068463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).