(2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

C39H37ClN4O6 — CID 175876739

About (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 175876739) has the molecular formula C39H37ClN4O6 and a molecular weight of 693.20 g/mol. Its IUPAC name is (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 175876739
• Molecular Formula: C39H37ClN4O6
• Molecular Weight: 693.20 g/mol
• Exact Mass: 692.24
• IUPAC Name: (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cccc(-c2nnc(CO)o2)c1C
• InChI: InChI=1S/C39H37ClN4O6/c1-24-28(10-6-11-30(24)31-12-7-13-32(25(31)2)38-43-42-37(21-45)50-38)23-49-36-18-35(48-22-27-9-5-8-26(16-27)19-41)29(17-33(36)40)20-44-15-4-3-14-34(44)39(46)47/h5-13,16-18,34,45H,3-4,14-15,20-23H2,1-2H3,(H,46,47)/t34-/m0/s1
• InChIKey: YCESDUDLECRDFI-UMSFTDKQSA-N
• XLogP: 7.63
• TPSA: 141.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.20
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 175876739) is (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cccc(-c2nnc(CO)o2)c1C.

What is the InChIKey of (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The InChIKey is YCESDUDLECRDFI-UMSFTDKQSA-N. The full InChI is InChI=1S/C39H37ClN4O6/c1-24-28(10-6-11-30(24)31-12-7-13-32(25(31)2)38-43-42-37(21-45)50-38)23-49-36-18-35(48-22-27-9-5-8-26(16-27)19-41)29(17-33(36)40)20-44-15-4-3-14-34(44)39(46)47/h5-13,16-18,34,45H,3-4,14-15,20-23H2,1-2H3,(H,46,47)/t34-/m0/s1.

What are the key properties of (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

(2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 693.20 g/mol, XLogP of 7.63, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 175876739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).