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

C40H42Cl2N4O7 — CID 138616747

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

(2S)-2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 138616747) has the molecular formula C40H42Cl2N4O7 and a molecular weight of 761.70 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 138616747
• Molecular Formula: C40H42Cl2N4O7
• Molecular Weight: 761.70 g/mol
• Exact Mass: 760.24
• IUPAC Name: (2S)-2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: CN(Cc1cc(Cl)c(O[C@H]2CCc3c(-c4cccc(OCCCN5CC(O)C5)c4Cl)cccc32)cc1OCc1cncc(C#N)c1)[C@@](C)(CO)C(=O)O
• InChI: InChI=1S/C40H42Cl2N4O7/c1-40(24-47,39(49)50)45(2)20-27-15-33(41)37(16-36(27)52-23-26-14-25(17-43)18-44-19-26)53-34-11-10-30-29(6-3-7-31(30)34)32-8-4-9-35(38(32)42)51-13-5-12-46-21-28(48)22-46/h3-4,6-9,14-16,18-19,28,34,47-48H,5,10-13,20-24H2,1-2H3,(H,49,50)/t34-,40-/m0/s1
• InChIKey: DXVCVAYHJHHFHN-OMGNGIFRSA-N
• XLogP: 6.29
• TPSA: 148.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.70
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of (2S)-2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid (CID 138616747) is (2S)-2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid.

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

The canonical SMILES for (2S)-2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid is CN(Cc1cc(Cl)c(O[C@H]2CCc3c(-c4cccc(OCCCN5CC(O)C5)c4Cl)cccc32)cc1OCc1cncc(C#N)c1)[C@@](C)(CO)C(=O)O.

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

The InChIKey is DXVCVAYHJHHFHN-OMGNGIFRSA-N. The full InChI is InChI=1S/C40H42Cl2N4O7/c1-40(24-47,39(49)50)45(2)20-27-15-33(41)37(16-36(27)52-23-26-14-25(17-43)18-44-19-26)53-34-11-10-30-29(6-3-7-31(30)34)32-8-4-9-35(38(32)42)51-13-5-12-46-21-28(48)22-46/h3-4,6-9,14-16,18-19,28,34,47-48H,5,10-13,20-24H2,1-2H3,(H,49,50)/t34-,40-/m0/s1.

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

(2S)-2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 761.70 g/mol, XLogP of 6.29, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 138616747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).