(2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

C43H48ClN3O6 — CID 129020133

About (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 129020133) has the molecular formula C43H48ClN3O6 and a molecular weight of 738.33 g/mol. Its IUPAC name is (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 129020133
• Molecular Formula: C43H48ClN3O6
• Molecular Weight: 738.33 g/mol
• Exact Mass: 737.32
• IUPAC Name: (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCOCC2)c1C
• InChI: InChI=1S/C43H48ClN3O6/c1-30-34(11-6-12-36(30)37-13-7-15-40(31(37)2)51-20-8-16-46-18-21-50-22-19-46)29-53-42-25-41(52-28-33-10-5-9-32(23-33)26-45)35(24-38(42)44)27-47-17-4-3-14-39(47)43(48)49/h5-7,9-13,15,23-25,39H,3-4,8,14,16-22,27-29H2,1-2H3,(H,48,49)/t39-/m0/s1
• InChIKey: WMUCEIZXRSPMDZ-KDXMTYKHSA-N
• XLogP: 8.19
• TPSA: 104.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.33
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 129020133) is (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCOCC2)c1C.

What is the InChIKey of (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The InChIKey is WMUCEIZXRSPMDZ-KDXMTYKHSA-N. The full InChI is InChI=1S/C43H48ClN3O6/c1-30-34(11-6-12-36(30)37-13-7-15-40(31(37)2)51-20-8-16-46-18-21-50-22-19-46)29-53-42-25-41(52-28-33-10-5-9-32(23-33)26-45)35(24-38(42)44)27-47-17-4-3-14-39(47)43(48)49/h5-7,9-13,15,23-25,39H,3-4,8,14,16-22,27-29H2,1-2H3,(H,48,49)/t39-/m0/s1.

What are the key properties of (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

(2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 738.33 g/mol, XLogP of 8.19, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 129020133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).