(2S)-1-[[4-[[3-[3-[3-[3-(carboxymethyl)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid

C44H49ClN4O8 — CID 129020449

About (2S)-1-[[4-[[3-[3-[3-[3-(carboxymethyl)-3-hydroxypyrrolidin-1-yl]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-[3-(carboxymethyl)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 129020449) has the molecular formula C44H49ClN4O8 and a molecular weight of 797.35 g/mol. Its IUPAC name is (2S)-1-[[4-[[3-[3-[3-[3-(carboxymethyl)-3-hydroxypyrrolidin-1-yl]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-[3-(carboxymethyl)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 129020449
• Molecular Formula: C44H49ClN4O8
• Molecular Weight: 797.35 g/mol
• Exact Mass: 796.32
• IUPAC Name: (2S)-1-[[4-[[3-[3-[3-[3-(carboxymethyl)-3-hydroxypyrrolidin-1-yl]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(OCCCN2CCC(O)(CC(=O)O)C2)c1C
• InChI: InChI=1S/C44H49ClN4O8/c1-29-33(8-5-9-35(29)36-10-6-12-39(30(36)2)55-17-7-14-48-16-13-44(54,28-48)21-42(50)51)27-57-41-20-40(56-26-32-18-31(22-46)23-47-24-32)34(19-37(41)45)25-49-15-4-3-11-38(49)43(52)53/h5-6,8-10,12,18-20,23-24,38,54H,3-4,7,11,13-17,21,25-28H2,1-2H3,(H,50,51)(H,52,53)/t38-,44?/m0/s1
• InChIKey: IWWYPCKREKVPCK-VBIMAARKSA-N
• XLogP: 7.17
• TPSA: 165.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.35
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
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-[3-(carboxymethyl)-3-hydroxypyrrolidin-1-yl]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-[3-(carboxymethyl)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 129020449) is (2S)-1-[[4-[[3-[3-[3-[3-(carboxymethyl)-3-hydroxypyrrolidin-1-yl]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-[3-(carboxymethyl)-3-hydroxypyrrolidin-1-yl]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-[3-(carboxymethyl)-3-hydroxypyrrolidin-1-yl]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(OCCCN2CCC(O)(CC(=O)O)C2)c1C.

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

The InChIKey is IWWYPCKREKVPCK-VBIMAARKSA-N. The full InChI is InChI=1S/C44H49ClN4O8/c1-29-33(8-5-9-35(29)36-10-6-12-39(30(36)2)55-17-7-14-48-16-13-44(54,28-48)21-42(50)51)27-57-41-20-40(56-26-32-18-31(22-46)23-47-24-32)34(19-37(41)45)25-49-15-4-3-11-38(49)43(52)53/h5-6,8-10,12,18-20,23-24,38,54H,3-4,7,11,13-17,21,25-28H2,1-2H3,(H,50,51)(H,52,53)/t38-,44?/m0/s1.

What are the key properties of (2S)-1-[[4-[[3-[3-[3-[3-(carboxymethyl)-3-hydroxypyrrolidin-1-yl]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-[3-(carboxymethyl)-3-hydroxypyrrolidin-1-yl]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 797.35 g/mol, XLogP of 7.17, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[4-[[3-[3-[3-[3-(carboxymethyl)-3-hydroxypyrrolidin-1-yl]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 129020449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).