(2S)-1-[[4-[[1-[3-[(1-carboxy-2-pyridin-4-ylethyl)amino]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid

C46H50ClN5O7 — CID 175340850

About (2S)-1-[[4-[[1-[3-[(1-carboxy-2-pyridin-4-ylethyl)amino]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[4-[[1-[3-[(1-carboxy-2-pyridin-4-ylethyl)amino]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 175340850) has the molecular formula C46H50ClN5O7 and a molecular weight of 820.39 g/mol. Its IUPAC name is (2S)-1-[[4-[[1-[3-[(1-carboxy-2-pyridin-4-ylethyl)amino]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[4-[[1-[3-[(1-carboxy-2-pyridin-4-ylethyl)amino]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 175340850
• Molecular Formula: C46H50ClN5O7
• Molecular Weight: 820.39 g/mol
• Exact Mass: 819.34
• IUPAC Name: (2S)-1-[[4-[[1-[3-[(1-carboxy-2-pyridin-4-ylethyl)amino]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1ccccc1C1=CC=CC(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)(OCCCNC(Cc2ccncc2)C(=O)O)C1C
• InChI: InChI=1S/C46H50ClN5O7/c1-31-9-3-4-10-37(31)38-11-7-15-46(32(38)2,59-20-8-16-51-40(44(53)54)22-33-13-17-49-18-14-33)30-58-43-24-42(57-29-35-21-34(25-48)26-50-27-35)36(23-39(43)47)28-52-19-6-5-12-41(52)45(55)56/h3-4,7,9-11,13-15,17-18,21,23-24,26-27,32,40-41,51H,5-6,8,12,16,19-20,22,28-30H2,1-2H3,(H,53,54)(H,55,56)/t32?,40?,41-,46?/m0/s1
• InChIKey: UAVBTWQTEHORJV-DBLSQOQSSA-N
• XLogP: 7.43
• TPSA: 167.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.39
LogP ≤ 5	7.43
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-[[1-[3-[(1-carboxy-2-pyridin-4-ylethyl)amino]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[4-[[1-[3-[(1-carboxy-2-pyridin-4-ylethyl)amino]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 175340850) is (2S)-1-[[4-[[1-[3-[(1-carboxy-2-pyridin-4-ylethyl)amino]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[4-[[1-[3-[(1-carboxy-2-pyridin-4-ylethyl)amino]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[4-[[1-[3-[(1-carboxy-2-pyridin-4-ylethyl)amino]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is Cc1ccccc1C1=CC=CC(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)(OCCCNC(Cc2ccncc2)C(=O)O)C1C.

What is the InChIKey of (2S)-1-[[4-[[1-[3-[(1-carboxy-2-pyridin-4-ylethyl)amino]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The InChIKey is UAVBTWQTEHORJV-DBLSQOQSSA-N. The full InChI is InChI=1S/C46H50ClN5O7/c1-31-9-3-4-10-37(31)38-11-7-15-46(32(38)2,59-20-8-16-51-40(44(53)54)22-33-13-17-49-18-14-33)30-58-43-24-42(57-29-35-21-34(25-48)26-50-27-35)36(23-39(43)47)28-52-19-6-5-12-41(52)45(55)56/h3-4,7,9-11,13-15,17-18,21,23-24,26-27,32,40-41,51H,5-6,8,12,16,19-20,22,28-30H2,1-2H3,(H,53,54)(H,55,56)/t32?,40?,41-,46?/m0/s1.

What are the key properties of (2S)-1-[[4-[[1-[3-[(1-carboxy-2-pyridin-4-ylethyl)amino]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

(2S)-1-[[4-[[1-[3-[(1-carboxy-2-pyridin-4-ylethyl)amino]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 820.39 g/mol, XLogP of 7.43, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[4-[[1-[3-[(1-carboxy-2-pyridin-4-ylethyl)amino]propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 175340850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).