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

C44H46Cl2N4O9S — CID 166802723

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

2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 166802723) has the molecular formula C44H46Cl2N4O9S and a molecular weight of 877.84 g/mol. Its IUPAC name is 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-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-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 166802723
• Molecular Formula: C44H46Cl2N4O9S
• Molecular Weight: 877.84 g/mol
• Exact Mass: 876.24
• IUPAC Name: 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: CC(CO)(NCc1cc(Cl)c(O[C@H]2CCc3c(-c4cccc(-c5ccc(OCCN6CC[C@@H](O)C6)cc5)c4Cl)cccc32)nc1OCc1cncc(S(C)(=O)=O)c1)C(=O)O
• InChI: InChI=1S/C44H46Cl2N4O9S/c1-44(26-51,43(53)54)48-22-29-20-38(45)42(49-41(29)58-25-27-19-32(23-47-21-27)60(2,55)56)59-39-14-13-35-34(6-4-7-36(35)39)37-8-3-5-33(40(37)46)28-9-11-31(12-10-28)57-18-17-50-16-15-30(52)24-50/h3-12,19-21,23,30,39,48,51-52H,13-18,22,24-26H2,1-2H3,(H,53,54)/t30-,39+,44?/m1/s1
• InChIKey: HHNUHNXTXOTYNX-LASYLLRNSA-N
• XLogP: 6.54
• TPSA: 180.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.84
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-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-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 166802723) is 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-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-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-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-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid is CC(CO)(NCc1cc(Cl)c(O[C@H]2CCc3c(-c4cccc(-c5ccc(OCCN6CC[C@@H](O)C6)cc5)c4Cl)cccc32)nc1OCc1cncc(S(C)(=O)=O)c1)C(=O)O.

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

The InChIKey is HHNUHNXTXOTYNX-LASYLLRNSA-N. The full InChI is InChI=1S/C44H46Cl2N4O9S/c1-44(26-51,43(53)54)48-22-29-20-38(45)42(49-41(29)58-25-27-19-32(23-47-21-27)60(2,55)56)59-39-14-13-35-34(6-4-7-36(35)39)37-8-3-5-33(40(37)46)28-9-11-31(12-10-28)57-18-17-50-16-15-30(52)24-50/h3-12,19-21,23,30,39,48,51-52H,13-18,22,24-26H2,1-2H3,(H,53,54)/t30-,39+,44?/m1/s1.

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

2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 877.84 g/mol, XLogP of 6.54, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 166802723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).