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

C38H33Cl2N5O7S — CID 166802925

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

2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-(4-sulfamoylphenyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 166802925) has the molecular formula C38H33Cl2N5O7S and a molecular weight of 774.68 g/mol. Its IUPAC name is 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-(4-sulfamoylphenyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-(4-sulfamoylphenyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 166802925
• Molecular Formula: C38H33Cl2N5O7S
• Molecular Weight: 774.68 g/mol
• Exact Mass: 773.15
• IUPAC Name: 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-(4-sulfamoylphenyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: CC(CO)(NCc1cc(Cl)c(O[C@H]2CCc3c(-c4cccc(-c5ccc(S(N)(=O)=O)cc5)c4Cl)cccc32)nc1OCc1cncc(C#N)c1)C(=O)O
• InChI: InChI=1S/C38H33Cl2N5O7S/c1-38(21-46,37(47)48)44-19-25-15-32(39)36(45-35(25)51-20-23-14-22(16-41)17-43-18-23)52-33-13-12-29-28(5-3-6-30(29)33)31-7-2-4-27(34(31)40)24-8-10-26(11-9-24)53(42,49)50/h2-11,14-15,17-18,33,44,46H,12-13,19-21H2,1H3,(H,47,48)(H2,42,49,50)/t33-,38?/m0/s1
• InChIKey: IUALXBHATOUQOZ-VGPLUOEVSA-N
• XLogP: 6.21
• TPSA: 197.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.68
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-(4-sulfamoylphenyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 166802925) is 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-(4-sulfamoylphenyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

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

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

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

The InChIKey is IUALXBHATOUQOZ-VGPLUOEVSA-N. The full InChI is InChI=1S/C38H33Cl2N5O7S/c1-38(21-46,37(47)48)44-19-25-15-32(39)36(45-35(25)51-20-23-14-22(16-41)17-43-18-23)52-33-13-12-29-28(5-3-6-30(29)33)31-7-2-4-27(34(31)40)24-8-10-26(11-9-24)53(42,49)50/h2-11,14-15,17-18,33,44,46H,12-13,19-21H2,1H3,(H,47,48)(H2,42,49,50)/t33-,38?/m0/s1.

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

2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-(4-sulfamoylphenyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 774.68 g/mol, XLogP of 6.21, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-(4-sulfamoylphenyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 166802925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).