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

C42H46Cl2N4O6 — CID 138616975

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

2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxy-2-methylbutanoic acid (PubChem CID 138616975) has the molecular formula C42H46Cl2N4O6 and a molecular weight of 773.76 g/mol. Its IUPAC name is 2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxy-2-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxy-2-methylbutanoic acid
• PubChem CID: 138616975
• Molecular Formula: C42H46Cl2N4O6
• Molecular Weight: 773.76 g/mol
• Exact Mass: 772.28
• IUPAC Name: 2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxy-2-methylbutanoic acid
• SMILES: CC(CCO)(NCc1cc(Cl)c(O[C@H]2CCc3c(-c4cccc(OCCCN5CCCCC5)c4Cl)cccc32)cc1OCc1cncc(C#N)c1)C(=O)O
• InChI: InChI=1S/C42H46Cl2N4O6/c1-42(14-18-49,41(50)51)47-26-30-21-35(43)39(22-38(30)53-27-29-20-28(23-45)24-46-25-29)54-36-13-12-32-31(8-5-9-33(32)36)34-10-6-11-37(40(34)44)52-19-7-17-48-15-3-2-4-16-48/h5-6,8-11,20-22,24-25,36,47,49H,2-4,7,12-19,26-27H2,1H3,(H,50,51)/t36-,42?/m0/s1
• InChIKey: CMLVFFCBJGGFHM-VKPZIYMTSA-N
• XLogP: 8.14
• TPSA: 137.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.76
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxy-2-methylbutanoic acid (CID 138616975) is 2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxy-2-methylbutanoic acid.

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

The canonical SMILES for 2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxy-2-methylbutanoic acid is CC(CCO)(NCc1cc(Cl)c(O[C@H]2CCc3c(-c4cccc(OCCCN5CCCCC5)c4Cl)cccc32)cc1OCc1cncc(C#N)c1)C(=O)O.

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

The InChIKey is CMLVFFCBJGGFHM-VKPZIYMTSA-N. The full InChI is InChI=1S/C42H46Cl2N4O6/c1-42(14-18-49,41(50)51)47-26-30-21-35(43)39(22-38(30)53-27-29-20-28(23-45)24-46-25-29)54-36-13-12-32-31(8-5-9-33(32)36)34-10-6-11-37(40(34)44)52-19-7-17-48-15-3-2-4-16-48/h5-6,8-11,20-22,24-25,36,47,49H,2-4,7,12-19,26-27H2,1H3,(H,50,51)/t36-,42?/m0/s1.

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

2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxy-2-methylbutanoic acid has a molecular weight of 773.76 g/mol, XLogP of 8.14, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-(3-piperidin-1-ylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxy-2-methylbutanoic acid is sourced from PubChem (CID 138616975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).