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

C43H42Cl2N4O7 — CID 159773050

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

(2S)-2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-(5-hydroxypentoxy)phenyl]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 159773050) has the molecular formula C43H42Cl2N4O7 and a molecular weight of 797.74 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-(5-hydroxypentoxy)phenyl]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: (2S)-2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-(5-hydroxypentoxy)phenyl]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: 159773050
• Molecular Formula: C43H42Cl2N4O7
• Molecular Weight: 797.74 g/mol
• Exact Mass: 796.24
• IUPAC Name: (2S)-2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-(5-hydroxypentoxy)phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: C[C@@](CO)(NCc1cc(Cl)c(O[C@H]2CCc3c(-c4cccc(-c5ccc(OCCCCCO)cc5)c4Cl)cccc32)nc1OCc1cncc(C#N)c1)C(=O)O
• InChI: InChI=1S/C43H42Cl2N4O7/c1-43(26-51,42(52)53)48-24-30-20-37(44)41(49-40(30)55-25-28-19-27(21-46)22-47-23-28)56-38-16-15-34-33(8-6-9-35(34)38)36-10-5-7-32(39(36)45)29-11-13-31(14-12-29)54-18-4-2-3-17-50/h5-14,19-20,22-23,38,48,50-51H,2-4,15-18,24-26H2,1H3,(H,52,53)/t38-,43-/m0/s1
• InChIKey: NGJFVUJIJLFMIJ-SEAIMCLSSA-N
• XLogP: 8.10
• TPSA: 167.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.74
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	4
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-6-[[(1S)-4-[2-chloro-3-[4-(5-hydroxypentoxy)phenyl]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 (2S)-2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-(5-hydroxypentoxy)phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 159773050) is (2S)-2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-(5-hydroxypentoxy)phenyl]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 (2S)-2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-(5-hydroxypentoxy)phenyl]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 (2S)-2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-(5-hydroxypentoxy)phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid is C[C@@](CO)(NCc1cc(Cl)c(O[C@H]2CCc3c(-c4cccc(-c5ccc(OCCCCCO)cc5)c4Cl)cccc32)nc1OCc1cncc(C#N)c1)C(=O)O.

What is the InChIKey of (2S)-2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-(5-hydroxypentoxy)phenyl]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 NGJFVUJIJLFMIJ-SEAIMCLSSA-N. The full InChI is InChI=1S/C43H42Cl2N4O7/c1-43(26-51,42(52)53)48-24-30-20-37(44)41(49-40(30)55-25-28-19-27(21-46)22-47-23-28)56-38-16-15-34-33(8-6-9-35(34)38)36-10-5-7-32(39(36)45)29-11-13-31(14-12-29)54-18-4-2-3-17-50/h5-14,19-20,22-23,38,48,50-51H,2-4,15-18,24-26H2,1H3,(H,52,53)/t38-,43-/m0/s1.

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

(2S)-2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-(5-hydroxypentoxy)phenyl]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 797.74 g/mol, XLogP of 8.10, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-(5-hydroxypentoxy)phenyl]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 159773050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).