(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(2,9-diazaspiro[5.5]undecan-2-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

C47H56ClN5O5 — CID 139501829

About (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(2,9-diazaspiro[5.5]undecan-2-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(2,9-diazaspiro[5.5]undecan-2-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 139501829) has the molecular formula C47H56ClN5O5 and a molecular weight of 806.45 g/mol. Its IUPAC name is (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(2,9-diazaspiro[5.5]undecan-2-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(2,9-diazaspiro[5.5]undecan-2-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 139501829
• Molecular Formula: C47H56ClN5O5
• Molecular Weight: 806.45 g/mol
• Exact Mass: 805.40
• IUPAC Name: (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(2,9-diazaspiro[5.5]undecan-2-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCCC3(CCNCC3)C2)c1C
• InChI: InChI=1S/C47H56ClN5O5/c1-33-37(9-5-10-39(33)40-11-6-13-43(34(40)2)56-22-8-20-52-19-7-14-47(32-52)15-17-50-18-16-47)31-58-45-25-44(57-30-36-23-35(26-49)27-51-28-36)38(24-41(45)48)29-53-21-4-3-12-42(53)46(54)55/h5-6,9-11,13,23-25,27-28,42,50H,3-4,7-8,12,14-22,29-32H2,1-2H3,(H,54,55)/t42-/m0/s1
• InChIKey: FXWRYJDBUDDCHY-WBCKFURZSA-N
• XLogP: 8.72
• TPSA: 120.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.45
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(2,9-diazaspiro[5.5]undecan-2-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(2,9-diazaspiro[5.5]undecan-2-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 139501829) is (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(2,9-diazaspiro[5.5]undecan-2-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(2,9-diazaspiro[5.5]undecan-2-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(2,9-diazaspiro[5.5]undecan-2-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCCC3(CCNCC3)C2)c1C.

What is the InChIKey of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(2,9-diazaspiro[5.5]undecan-2-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The InChIKey is FXWRYJDBUDDCHY-WBCKFURZSA-N. The full InChI is InChI=1S/C47H56ClN5O5/c1-33-37(9-5-10-39(33)40-11-6-13-43(34(40)2)56-22-8-20-52-19-7-14-47(32-52)15-17-50-18-16-47)31-58-45-25-44(57-30-36-23-35(26-49)27-51-28-36)38(24-41(45)48)29-53-21-4-3-12-42(53)46(54)55/h5-6,9-11,13,23-25,27-28,42,50H,3-4,7-8,12,14-22,29-32H2,1-2H3,(H,54,55)/t42-/m0/s1.

What are the key properties of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(2,9-diazaspiro[5.5]undecan-2-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(2,9-diazaspiro[5.5]undecan-2-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 806.45 g/mol, XLogP of 8.72, 15 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-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(2,9-diazaspiro[5.5]undecan-2-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 139501829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).