(2S)-2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C42H44Cl2N4O9S — CID 142460047

About (2S)-2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid

(2S)-2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 142460047) has the molecular formula C42H44Cl2N4O9S and a molecular weight of 851.81 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 142460047
• Molecular Formula: C42H44Cl2N4O9S
• Molecular Weight: 851.81 g/mol
• Exact Mass: 850.22
• IUPAC Name: (2S)-2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: C[C@@](CO)(NCc1cc(Cl)c(O[C@H]2CCc3c(-c4cccc(-c5ccc(OCCNCCO)cc5)c4Cl)cccc32)nc1OCc1cncc(S(C)(=O)=O)c1)C(=O)O
• InChI: InChI=1S/C42H44Cl2N4O9S/c1-42(25-50,41(51)52)47-22-28-20-36(43)40(48-39(28)56-24-26-19-30(23-46-21-26)58(2,53)54)57-37-14-13-33-32(6-4-7-34(33)37)35-8-3-5-31(38(35)44)27-9-11-29(12-10-27)55-18-16-45-15-17-49/h3-12,19-21,23,37,45,47,49-50H,13-18,22,24-25H2,1-2H3,(H,51,52)/t37-,42-/m0/s1
• InChIKey: RXHDGRLIGRNBHS-VPHSWYRMSA-N
• XLogP: 6.05
• TPSA: 189.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.81
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of (2S)-2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 142460047) is (2S)-2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for (2S)-2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for (2S)-2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid is C[C@@](CO)(NCc1cc(Cl)c(O[C@H]2CCc3c(-c4cccc(-c5ccc(OCCNCCO)cc5)c4Cl)cccc32)nc1OCc1cncc(S(C)(=O)=O)c1)C(=O)O.

What is the InChIKey of (2S)-2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is RXHDGRLIGRNBHS-VPHSWYRMSA-N. The full InChI is InChI=1S/C42H44Cl2N4O9S/c1-42(25-50,41(51)52)47-22-28-20-36(43)40(48-39(28)56-24-26-19-30(23-46-21-26)58(2,53)54)57-37-14-13-33-32(6-4-7-34(33)37)35-8-3-5-31(38(35)44)27-9-11-29(12-10-27)55-18-16-45-15-17-49/h3-12,19-21,23,37,45,47,49-50H,13-18,22,24-25H2,1-2H3,(H,51,52)/t37-,42-/m0/s1.

What are the key properties of (2S)-2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

(2S)-2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 851.81 g/mol, XLogP of 6.05, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 142460047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).