(2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[4-[2-[[(1R)-3-oxocyclopentyl]methylamino]ethoxy]phenyl]phenyl]phenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid

C48H50ClN3O7 — CID 159336379

About (2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[4-[2-[[(1R)-3-oxocyclopentyl]methylamino]ethoxy]phenyl]phenyl]phenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid

(2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[4-[2-[[(1R)-3-oxocyclopentyl]methylamino]ethoxy]phenyl]phenyl]phenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid (PubChem CID 159336379) has the molecular formula C48H50ClN3O7 and a molecular weight of 816.40 g/mol. Its IUPAC name is (2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[4-[2-[[(1R)-3-oxocyclopentyl]methylamino]ethoxy]phenyl]phenyl]phenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[4-[2-[[(1R)-3-oxocyclopentyl]methylamino]ethoxy]phenyl]phenyl]phenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid
• PubChem CID: 159336379
• Molecular Formula: C48H50ClN3O7
• Molecular Weight: 816.40 g/mol
• Exact Mass: 815.33
• IUPAC Name: (2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[4-[2-[[(1R)-3-oxocyclopentyl]methylamino]ethoxy]phenyl]phenyl]phenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CC[C@@](C)(CO)C(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc(OCCNC[C@@H]3CCC(=O)C3)cc2)c1C
• InChI: InChI=1S/C48H50ClN3O7/c1-31-38(29-59-46-23-45(58-28-35-20-34(24-50)26-52-27-35)37(22-44(46)49)16-17-48(3,30-53)47(55)56)6-4-8-42(31)43-9-5-7-41(32(43)2)36-11-14-40(15-12-36)57-19-18-51-25-33-10-13-39(54)21-33/h4-9,11-12,14-15,20,22-23,26-27,33,51,53H,10,13,16-19,21,25,28-30H2,1-3H3,(H,55,56)/t33-,48+/m1/s1
• InChIKey: YZBLJUQRIHKBPO-BFTQGSIUSA-N
• XLogP: 9.07
• TPSA: 151.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.40
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	3
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)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[4-[2-[[(1R)-3-oxocyclopentyl]methylamino]ethoxy]phenyl]phenyl]phenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid?

The IUPAC name of (2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[4-[2-[[(1R)-3-oxocyclopentyl]methylamino]ethoxy]phenyl]phenyl]phenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid (CID 159336379) is (2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[4-[2-[[(1R)-3-oxocyclopentyl]methylamino]ethoxy]phenyl]phenyl]phenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid.

What is the SMILES notation for (2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[4-[2-[[(1R)-3-oxocyclopentyl]methylamino]ethoxy]phenyl]phenyl]phenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid?

The canonical SMILES for (2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[4-[2-[[(1R)-3-oxocyclopentyl]methylamino]ethoxy]phenyl]phenyl]phenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CC[C@@](C)(CO)C(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc(OCCNC[C@@H]3CCC(=O)C3)cc2)c1C.

What is the InChIKey of (2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[4-[2-[[(1R)-3-oxocyclopentyl]methylamino]ethoxy]phenyl]phenyl]phenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid?

The InChIKey is YZBLJUQRIHKBPO-BFTQGSIUSA-N. The full InChI is InChI=1S/C48H50ClN3O7/c1-31-38(29-59-46-23-45(58-28-35-20-34(24-50)26-52-27-35)37(22-44(46)49)16-17-48(3,30-53)47(55)56)6-4-8-42(31)43-9-5-7-41(32(43)2)36-11-14-40(15-12-36)57-19-18-51-25-33-10-13-39(54)21-33/h4-9,11-12,14-15,20,22-23,26-27,33,51,53H,10,13,16-19,21,25,28-30H2,1-3H3,(H,55,56)/t33-,48+/m1/s1.

What are the key properties of (2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[4-[2-[[(1R)-3-oxocyclopentyl]methylamino]ethoxy]phenyl]phenyl]phenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid?

(2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[4-[2-[[(1R)-3-oxocyclopentyl]methylamino]ethoxy]phenyl]phenyl]phenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid has a molecular weight of 816.40 g/mol, XLogP of 9.07, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[4-[2-[[(1R)-3-oxocyclopentyl]methylamino]ethoxy]phenyl]phenyl]phenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid is sourced from PubChem (CID 159336379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).