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-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-2-methylpropanoic acid

C44H43Cl2N5O6 — CID 140933572

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-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-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-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-2-methylpropanoic acid (PubChem CID 140933572) has the molecular formula C44H43Cl2N5O6 and a molecular weight of 808.76 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-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-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-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-2-methylpropanoic acid
• PubChem CID: 140933572
• Molecular Formula: C44H43Cl2N5O6
• Molecular Weight: 808.76 g/mol
• Exact Mass: 807.26
• 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-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-2-methylpropanoic acid
• SMILES: CC(C)(NCc1cc(Cl)c(O[C@H]2CCc3c(-c4cccc(-c5ccc(OCCN6CC[C@@H](O)C6)cc5)c4Cl)cccc32)nc1OCc1cncc(C#N)c1)C(=O)O
• InChI: InChI=1S/C44H43Cl2N5O6/c1-44(2,43(53)54)49-24-30-20-38(45)42(50-41(30)56-26-28-19-27(21-47)22-48-23-28)57-39-14-13-35-34(6-4-7-36(35)39)37-8-3-5-33(40(37)46)29-9-11-32(12-10-29)55-18-17-51-16-15-31(52)25-51/h3-12,19-20,22-23,31,39,49,52H,13-18,24-26H2,1-2H3,(H,53,54)/t31-,39+/m1/s1
• InChIKey: SDZOSBXDJLQUKC-FADDAYQUSA-N
• XLogP: 8.03
• TPSA: 150.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.76
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-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-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-2-methylpropanoic acid (CID 140933572) 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-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-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-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-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-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-2-methylpropanoic acid is CC(C)(NCc1cc(Cl)c(O[C@H]2CCc3c(-c4cccc(-c5ccc(OCCN6CC[C@@H](O)C6)cc5)c4Cl)cccc32)nc1OCc1cncc(C#N)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-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-2-methylpropanoic acid?

The InChIKey is SDZOSBXDJLQUKC-FADDAYQUSA-N. The full InChI is InChI=1S/C44H43Cl2N5O6/c1-44(2,43(53)54)49-24-30-20-38(45)42(50-41(30)56-26-28-19-27(21-47)22-48-23-28)57-39-14-13-35-34(6-4-7-36(35)39)37-8-3-5-33(40(37)46)29-9-11-32(12-10-29)55-18-17-51-16-15-31(52)25-51/h3-12,19-20,22-23,31,39,49,52H,13-18,24-26H2,1-2H3,(H,53,54)/t31-,39+/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-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-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-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-2-methylpropanoic acid has a molecular weight of 808.76 g/mol, XLogP of 8.03, 15 rotatable bonds, 3 hydrogen bond donors, and 10 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-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 140933572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).