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

C47H56N4O7 — CID 145296121

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

(2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(4-methoxycarbonylcyclohexyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methylphenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 145296121) has the molecular formula C47H56N4O7 and a molecular weight of 788.99 g/mol. Its IUPAC name is (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(4-methoxycarbonylcyclohexyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methylphenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(4-methoxycarbonylcyclohexyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 145296121
• Molecular Formula: C47H56N4O7
• Molecular Weight: 788.99 g/mol
• Exact Mass: 788.41
• IUPAC Name: (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(4-methoxycarbonylcyclohexyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
• SMILES: COC(=O)C1CCC(NCCCOc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CN5CCCC[C@H]5C(=O)O)cc4C)c3C)c2C)CC1
• InChI: InChI=1S/C47H56N4O7/c1-31-22-38(28-51-20-6-5-13-42(51)46(52)53)45(57-29-35-23-34(25-48)26-49-27-35)24-44(31)58-30-37-10-7-11-40(32(37)2)41-12-8-14-43(33(41)3)56-21-9-19-50-39-17-15-36(16-18-39)47(54)55-4/h7-8,10-12,14,22-24,26-27,36,39,42,50H,5-6,9,13,15-21,28-30H2,1-4H3,(H,52,53)/t36?,39?,42-/m0/s1
• InChIKey: CTCPHPIPPXFJEH-GRLPQYGZSA-N
• XLogP: 8.23
• TPSA: 143.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.99
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	2
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-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(4-methoxycarbonylcyclohexyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methylphenyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(4-methoxycarbonylcyclohexyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methylphenyl]methyl]piperidine-2-carboxylic acid (CID 145296121) is (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(4-methoxycarbonylcyclohexyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methylphenyl]methyl]piperidine-2-carboxylic acid.

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

The canonical SMILES for (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(4-methoxycarbonylcyclohexyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methylphenyl]methyl]piperidine-2-carboxylic acid is COC(=O)C1CCC(NCCCOc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CN5CCCC[C@H]5C(=O)O)cc4C)c3C)c2C)CC1.

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

The InChIKey is CTCPHPIPPXFJEH-GRLPQYGZSA-N. The full InChI is InChI=1S/C47H56N4O7/c1-31-22-38(28-51-20-6-5-13-42(51)46(52)53)45(57-29-35-23-34(25-48)26-49-27-35)24-44(31)58-30-37-10-7-11-40(32(37)2)41-12-8-14-43(33(41)3)56-21-9-19-50-39-17-15-36(16-18-39)47(54)55-4/h7-8,10-12,14,22-24,26-27,36,39,42,50H,5-6,9,13,15-21,28-30H2,1-4H3,(H,52,53)/t36?,39?,42-/m0/s1.

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

(2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(4-methoxycarbonylcyclohexyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methylphenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 788.99 g/mol, XLogP of 8.23, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-[(4-methoxycarbonylcyclohexyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methylphenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 145296121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).