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

C46H46ClN5O9 — CID 167160054

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

2-[[4-[[(1S)-4-[(1S)-1-[[5-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-3-chloro-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 167160054) has the molecular formula C46H46ClN5O9 and a molecular weight of 848.35 g/mol. Its IUPAC name is 2-[[4-[[(1S)-4-[(1S)-1-[[5-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-3-chloro-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[(1S)-4-[(1S)-1-[[5-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-3-chloro-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 167160054
• Molecular Formula: C46H46ClN5O9
• Molecular Weight: 848.35 g/mol
• Exact Mass: 847.30
• IUPAC Name: 2-[[4-[[(1S)-4-[(1S)-1-[[5-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-3-chloro-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: CC(CO)(NCc1ccc(O[C@H]2CCc3c(-c4cccc5c4CC[C@@H]5Oc4nc(OCc5cncc(C#N)c5)c(CNC(C)(CO)C(=O)O)cc4Cl)cccc32)cc1)C(=O)O
• InChI: InChI=1S/C46H46ClN5O9/c1-45(25-53,43(55)56)50-22-27-9-11-31(12-10-27)60-39-15-13-34-32(5-3-7-36(34)39)33-6-4-8-37-35(33)14-16-40(37)61-42-38(47)18-30(23-51-46(2,26-54)44(57)58)41(52-42)59-24-29-17-28(19-48)20-49-21-29/h3-12,17-18,20-21,39-40,50-51,53-54H,13-16,22-26H2,1-2H3,(H,55,56)(H,57,58)/t39-,40-,45?,46?/m0/s1
• InChIKey: LDKDYOOKNNREJT-VBBNTDCGSA-N
• XLogP: 6.23
• TPSA: 216.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	848.35
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[[(1S)-4-[(1S)-1-[[5-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-3-chloro-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 167160054) is 2-[[4-[[(1S)-4-[(1S)-1-[[5-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-3-chloro-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

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

The canonical SMILES for 2-[[4-[[(1S)-4-[(1S)-1-[[5-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-3-chloro-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is CC(CO)(NCc1ccc(O[C@H]2CCc3c(-c4cccc5c4CC[C@@H]5Oc4nc(OCc5cncc(C#N)c5)c(CNC(C)(CO)C(=O)O)cc4Cl)cccc32)cc1)C(=O)O.

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

The InChIKey is LDKDYOOKNNREJT-VBBNTDCGSA-N. The full InChI is InChI=1S/C46H46ClN5O9/c1-45(25-53,43(55)56)50-22-27-9-11-31(12-10-27)60-39-15-13-34-32(5-3-7-36(34)39)33-6-4-8-37-35(33)14-16-40(37)61-42-38(47)18-30(23-51-46(2,26-54)44(57)58)41(52-42)59-24-29-17-28(19-48)20-49-21-29/h3-12,17-18,20-21,39-40,50-51,53-54H,13-16,22-26H2,1-2H3,(H,55,56)(H,57,58)/t39-,40-,45?,46?/m0/s1.

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

2-[[4-[[(1S)-4-[(1S)-1-[[5-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-3-chloro-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 848.35 g/mol, XLogP of 6.23, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[(1S)-4-[(1S)-1-[[5-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-3-chloro-6-[(5-cyano-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 167160054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).