(2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid

C42H44ClN5O7 — CID 147056811

About (2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid

(2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid (PubChem CID 147056811) has the molecular formula C42H44ClN5O7 and a molecular weight of 766.30 g/mol. Its IUPAC name is (2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid
• PubChem CID: 147056811
• Molecular Formula: C42H44ClN5O7
• Molecular Weight: 766.30 g/mol
• Exact Mass: 765.29
• IUPAC Name: (2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]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(-c2nnc(CCN3CC[C@@H](O)C3)o2)c1C
• InChI: InChI=1S/C42H44ClN5O7/c1-26-31(6-4-7-33(26)34-8-5-9-35(27(34)2)40-47-46-39(55-40)12-15-48-14-11-32(50)22-48)24-54-38-18-37(53-23-29-16-28(19-44)20-45-21-29)30(17-36(38)43)10-13-42(3,25-49)41(51)52/h4-9,16-18,20-21,32,49-50H,10-15,22-25H2,1-3H3,(H,51,52)/t32-,42+/m1/s1
• InChIKey: BCJTZCLIOGDIEX-JQFVALKYSA-N
• XLogP: 6.72
• TPSA: 175.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.30
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid?

The IUPAC name of (2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid (CID 147056811) is (2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid.

What is the SMILES notation for (2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid?

The canonical SMILES for (2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]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(-c2nnc(CCN3CC[C@@H](O)C3)o2)c1C.

What is the InChIKey of (2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid?

The InChIKey is BCJTZCLIOGDIEX-JQFVALKYSA-N. The full InChI is InChI=1S/C42H44ClN5O7/c1-26-31(6-4-7-33(26)34-8-5-9-35(27(34)2)40-47-46-39(55-40)12-15-48-14-11-32(50)22-48)24-54-38-18-37(53-23-29-16-28(19-44)20-45-21-29)30(17-36(38)43)10-13-42(3,25-49)41(51)52/h4-9,16-18,20-21,32,49-50H,10-15,22-25H2,1-3H3,(H,51,52)/t32-,42+/m1/s1.

What are the key properties of (2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid?

(2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid has a molecular weight of 766.30 g/mol, XLogP of 6.72, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid is sourced from PubChem (CID 147056811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).