(2S)-4-[6-[[(1S)-4-[2-chloro-3-[4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoic acid

C46H45ClN4O6 — CID 158969554

About (2S)-4-[6-[[(1S)-4-[2-chloro-3-[4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoic acid

(2S)-4-[6-[[(1S)-4-[2-chloro-3-[4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoic acid (PubChem CID 158969554) has the molecular formula C46H45ClN4O6 and a molecular weight of 785.34 g/mol. Its IUPAC name is (2S)-4-[6-[[(1S)-4-[2-chloro-3-[4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[6-[[(1S)-4-[2-chloro-3-[4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoic acid
• PubChem CID: 158969554
• Molecular Formula: C46H45ClN4O6
• Molecular Weight: 785.34 g/mol
• Exact Mass: 784.30
• IUPAC Name: (2S)-4-[6-[[(1S)-4-[2-chloro-3-[4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoic acid
• SMILES: C[C@@](CO)(CCc1ccc(O[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)C6)cc5)c4Cl)cccc32)nc1OCc1cncc(C#N)c1)C(=O)O
• InChI: InChI=1S/C46H45ClN4O6/c1-46(28-52,45(54)55)19-18-34-13-17-42(51-44(34)56-27-32-20-31(22-48)25-50-26-32)57-41-16-15-38-37(5-3-6-39(38)41)40-7-2-4-36(43(40)47)33-11-8-29(9-12-33)23-49-24-30-10-14-35(53)21-30/h2-9,11-13,17,20,25-26,30,41,49,52H,10,14-16,18-19,21,23-24,27-28H2,1H3,(H,54,55)/t30-,41+,46+/m1/s1
• InChIKey: JNQADKMZXZLYFH-VCLNTDJBSA-N
• XLogP: 8.46
• TPSA: 154.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.34
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[6-[[(1S)-4-[2-chloro-3-[4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoic acid?

The IUPAC name of (2S)-4-[6-[[(1S)-4-[2-chloro-3-[4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoic acid (CID 158969554) is (2S)-4-[6-[[(1S)-4-[2-chloro-3-[4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoic acid.

What is the SMILES notation for (2S)-4-[6-[[(1S)-4-[2-chloro-3-[4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoic acid?

The canonical SMILES for (2S)-4-[6-[[(1S)-4-[2-chloro-3-[4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoic acid is C[C@@](CO)(CCc1ccc(O[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)C6)cc5)c4Cl)cccc32)nc1OCc1cncc(C#N)c1)C(=O)O.

What is the InChIKey of (2S)-4-[6-[[(1S)-4-[2-chloro-3-[4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoic acid?

The InChIKey is JNQADKMZXZLYFH-VCLNTDJBSA-N. The full InChI is InChI=1S/C46H45ClN4O6/c1-46(28-52,45(54)55)19-18-34-13-17-42(51-44(34)56-27-32-20-31(22-48)25-50-26-32)57-41-16-15-38-37(5-3-6-39(38)41)40-7-2-4-36(43(40)47)33-11-8-29(9-12-33)23-49-24-30-10-14-35(53)21-30/h2-9,11-13,17,20,25-26,30,41,49,52H,10,14-16,18-19,21,23-24,27-28H2,1H3,(H,54,55)/t30-,41+,46+/m1/s1.

What are the key properties of (2S)-4-[6-[[(1S)-4-[2-chloro-3-[4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoic acid?

(2S)-4-[6-[[(1S)-4-[2-chloro-3-[4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoic acid has a molecular weight of 785.34 g/mol, XLogP of 8.46, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[6-[[(1S)-4-[2-chloro-3-[4-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoic acid is sourced from PubChem (CID 158969554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).