(2S)-1-[[4-[[3-[3-[3-[[(2S)-2-carboxy-2-hydroxyethyl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid

C41H45ClN4O8 — CID 129020148

About (2S)-1-[[4-[[3-[3-[3-[[(2S)-2-carboxy-2-hydroxyethyl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[4-[[3-[3-[3-[[(2S)-2-carboxy-2-hydroxyethyl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 129020148) has the molecular formula C41H45ClN4O8 and a molecular weight of 757.28 g/mol. Its IUPAC name is (2S)-1-[[4-[[3-[3-[3-[[(2S)-2-carboxy-2-hydroxyethyl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[4-[[3-[3-[3-[[(2S)-2-carboxy-2-hydroxyethyl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 129020148
• Molecular Formula: C41H45ClN4O8
• Molecular Weight: 757.28 g/mol
• Exact Mass: 756.29
• IUPAC Name: (2S)-1-[[4-[[3-[3-[3-[[(2S)-2-carboxy-2-hydroxyethyl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cccc(OCCCNC[C@H](O)C(=O)O)c1C
• InChI: InChI=1S/C41H45ClN4O8/c1-26-30(8-5-9-32(26)33-10-6-12-37(27(33)2)52-15-7-13-44-22-36(47)41(50)51)25-54-39-18-38(53-24-29-16-28(19-43)20-45-21-29)31(17-34(39)42)23-46-14-4-3-11-35(46)40(48)49/h5-6,8-10,12,16-18,20-21,35-36,44,47H,3-4,7,11,13-15,22-25H2,1-2H3,(H,48,49)(H,50,51)/t35-,36-/m0/s1
• InChIKey: CIGGZONISFOWHB-ZPGRZCPFSA-N
• XLogP: 6.29
• TPSA: 174.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.28
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[[3-[3-[3-[[(2S)-2-carboxy-2-hydroxyethyl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[4-[[3-[3-[3-[[(2S)-2-carboxy-2-hydroxyethyl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 129020148) is (2S)-1-[[4-[[3-[3-[3-[[(2S)-2-carboxy-2-hydroxyethyl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[4-[[3-[3-[3-[[(2S)-2-carboxy-2-hydroxyethyl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[4-[[3-[3-[3-[[(2S)-2-carboxy-2-hydroxyethyl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cccc(OCCCNC[C@H](O)C(=O)O)c1C.

What is the InChIKey of (2S)-1-[[4-[[3-[3-[3-[[(2S)-2-carboxy-2-hydroxyethyl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The InChIKey is CIGGZONISFOWHB-ZPGRZCPFSA-N. The full InChI is InChI=1S/C41H45ClN4O8/c1-26-30(8-5-9-32(26)33-10-6-12-37(27(33)2)52-15-7-13-44-22-36(47)41(50)51)25-54-39-18-38(53-24-29-16-28(19-43)20-45-21-29)31(17-34(39)42)23-46-14-4-3-11-35(46)40(48)49/h5-6,8-10,12,16-18,20-21,35-36,44,47H,3-4,7,11,13-15,22-25H2,1-2H3,(H,48,49)(H,50,51)/t35-,36-/m0/s1.

What are the key properties of (2S)-1-[[4-[[3-[3-[3-[[(2S)-2-carboxy-2-hydroxyethyl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

(2S)-1-[[4-[[3-[3-[3-[[(2S)-2-carboxy-2-hydroxyethyl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 757.28 g/mol, XLogP of 6.29, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[4-[[3-[3-[3-[[(2S)-2-carboxy-2-hydroxyethyl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 129020148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).