(2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-(2-cyclopentyl-3H-indol-6-yl)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid

C47H46ClN3O5 — CID 162021186

About (2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-(2-cyclopentyl-3H-indol-6-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-(2-cyclopentyl-3H-indol-6-yl)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid (PubChem CID 162021186) has the molecular formula C47H46ClN3O5 and a molecular weight of 768.35 g/mol. Its IUPAC name is (2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-(2-cyclopentyl-3H-indol-6-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-(2-cyclopentyl-3H-indol-6-yl)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid
• PubChem CID: 162021186
• Molecular Formula: C47H46ClN3O5
• Molecular Weight: 768.35 g/mol
• Exact Mass: 767.31
• IUPAC Name: (2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-(2-cyclopentyl-3H-indol-6-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(-c2ccc3c(c2)N=C(C2CCCC2)C3)c1C
• InChI: InChI=1S/C47H46ClN3O5/c1-29-37(10-6-12-39(29)40-13-7-11-38(30(40)2)34-14-15-35-21-42(51-43(35)20-34)33-8-4-5-9-33)27-56-45-22-44(55-26-32-18-31(23-49)24-50-25-32)36(19-41(45)48)16-17-47(3,28-52)46(53)54/h6-7,10-15,18-20,22,24-25,33,52H,4-5,8-9,16-17,21,26-28H2,1-3H3,(H,53,54)/t47-/m0/s1
• InChIKey: YUTQGVONVYAMDB-MFERNQICSA-N
• XLogP: 10.55
• TPSA: 125.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.35
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-(2-cyclopentyl-3H-indol-6-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-(2-cyclopentyl-3H-indol-6-yl)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid (CID 162021186) is (2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-(2-cyclopentyl-3H-indol-6-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-(2-cyclopentyl-3H-indol-6-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-(2-cyclopentyl-3H-indol-6-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(-c2ccc3c(c2)N=C(C2CCCC2)C3)c1C.

What is the InChIKey of (2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-(2-cyclopentyl-3H-indol-6-yl)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid?

The InChIKey is YUTQGVONVYAMDB-MFERNQICSA-N. The full InChI is InChI=1S/C47H46ClN3O5/c1-29-37(10-6-12-39(29)40-13-7-11-38(30(40)2)34-14-15-35-21-42(51-43(35)20-34)33-8-4-5-9-33)27-56-45-22-44(55-26-32-18-31(23-49)24-50-25-32)36(19-41(45)48)16-17-47(3,28-52)46(53)54/h6-7,10-15,18-20,22,24-25,33,52H,4-5,8-9,16-17,21,26-28H2,1-3H3,(H,53,54)/t47-/m0/s1.

What are the key properties of (2S)-4-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-(2-cyclopentyl-3H-indol-6-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-(2-cyclopentyl-3H-indol-6-yl)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid has a molecular weight of 768.35 g/mol, XLogP of 10.55, 14 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2-cyclopentyl-3H-indol-6-yl)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid is sourced from PubChem (CID 162021186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).