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

C47H55ClN4O6 — CID 139501759

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

(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 139501759) has the molecular formula C47H55ClN4O6 and a molecular weight of 807.43 g/mol. Its IUPAC name is (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 139501759
• Molecular Formula: C47H55ClN4O6
• Molecular Weight: 807.43 g/mol
• Exact Mass: 806.38
• IUPAC Name: (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCC3(CCOCC3)CC2)c1C
• InChI: InChI=1S/C47H55ClN4O6/c1-33-37(8-5-9-39(33)40-10-6-12-43(34(40)2)56-21-7-17-51-19-13-47(14-20-51)15-22-55-23-16-47)32-58-45-26-44(57-31-36-24-35(27-49)28-50-29-36)38(25-41(45)48)30-52-18-4-3-11-42(52)46(53)54/h5-6,8-10,12,24-26,28-29,42H,3-4,7,11,13-23,30-32H2,1-2H3,(H,53,54)/t42-/m0/s1
• InChIKey: VWDXKMAHWPAEFK-WBCKFURZSA-N
• XLogP: 9.15
• TPSA: 117.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.43
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	1
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-[[2-methyl-3-[2-methyl-3-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 139501759) is (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

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

The canonical SMILES for (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCC3(CCOCC3)CC2)c1C.

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

The InChIKey is VWDXKMAHWPAEFK-WBCKFURZSA-N. The full InChI is InChI=1S/C47H55ClN4O6/c1-33-37(8-5-9-39(33)40-10-6-12-43(34(40)2)56-21-7-17-51-19-13-47(14-20-51)15-22-55-23-16-47)32-58-45-26-44(57-31-36-24-35(27-49)28-50-29-36)38(25-41(45)48)30-52-18-4-3-11-42(52)46(53)54/h5-6,8-10,12,24-26,28-29,42H,3-4,7,11,13-23,30-32H2,1-2H3,(H,53,54)/t42-/m0/s1.

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

(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 807.43 g/mol, XLogP of 9.15, 15 rotatable bonds, 1 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-[[2-methyl-3-[2-methyl-3-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 139501759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).