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

C36H30ClN3O5 — CID 134165159

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

(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-naphthalen-2-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 134165159) has the molecular formula C36H30ClN3O5 and a molecular weight of 620.11 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-naphthalen-2-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-naphthalen-2-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 134165159
• Molecular Formula: C36H30ClN3O5
• Molecular Weight: 620.11 g/mol
• Exact Mass: 619.19
• IUPAC Name: (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-naphthalen-2-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5ccc6ccccc6c5)cccc43)c(Cl)cc2CN[C@@H](CO)C(=O)O)c1
• InChI: InChI=1S/C36H30ClN3O5/c37-31-14-27(19-40-32(20-41)36(42)43)34(44-21-23-12-22(16-38)17-39-18-23)15-35(31)45-33-11-10-29-28(6-3-7-30(29)33)26-9-8-24-4-1-2-5-25(24)13-26/h1-9,12-15,17-18,32-33,40-41H,10-11,19-21H2,(H,42,43)/t32-,33-/m0/s1
• InChIKey: QDIRULBEHCZSBD-LQJZCPKCSA-N
• XLogP: 6.61
• TPSA: 124.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.11
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-naphthalen-2-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 134165159) is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-naphthalen-2-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid.

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

The canonical SMILES for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-naphthalen-2-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid is N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5ccc6ccccc6c5)cccc43)c(Cl)cc2CN[C@@H](CO)C(=O)O)c1.

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

The InChIKey is QDIRULBEHCZSBD-LQJZCPKCSA-N. The full InChI is InChI=1S/C36H30ClN3O5/c37-31-14-27(19-40-32(20-41)36(42)43)34(44-21-23-12-22(16-38)17-39-18-23)15-35(31)45-33-11-10-29-28(6-3-7-30(29)33)26-9-8-24-4-1-2-5-25(24)13-26/h1-9,12-15,17-18,32-33,40-41H,10-11,19-21H2,(H,42,43)/t32-,33-/m0/s1.

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

(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-naphthalen-2-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 620.11 g/mol, XLogP of 6.61, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-naphthalen-2-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 134165159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).