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

C34H28ClN3O5 — CID 145431379

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

2-[[5-chloro-2-[(3,5-dicyanophenyl)methoxy]-4-[[(1S)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 145431379) has the molecular formula C34H28ClN3O5 and a molecular weight of 594.07 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(3,5-dicyanophenyl)methoxy]-4-[[(1S)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[(3,5-dicyanophenyl)methoxy]-4-[[(1S)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 145431379
• Molecular Formula: C34H28ClN3O5
• Molecular Weight: 594.07 g/mol
• Exact Mass: 593.17
• IUPAC Name: 2-[[5-chloro-2-[(3,5-dicyanophenyl)methoxy]-4-[[(1S)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: N#Cc1cc(C#N)cc(COc2cc(O[C@H]3CCc4c(-c5ccccc5)cccc43)c(Cl)cc2CNC(CO)C(=O)O)c1
• InChI: InChI=1S/C34H28ClN3O5/c35-29-14-25(18-38-30(19-39)34(40)41)32(42-20-23-12-21(16-36)11-22(13-23)17-37)15-33(29)43-31-10-9-27-26(7-4-8-28(27)31)24-5-2-1-3-6-24/h1-8,11-15,30-31,38-39H,9-10,18-20H2,(H,40,41)/t30?,31-/m0/s1
• InChIKey: HIAOMSKTXIMIIR-FLDQDSGZSA-N
• XLogP: 5.93
• TPSA: 135.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.07
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[5-chloro-2-[(3,5-dicyanophenyl)methoxy]-4-[[(1S)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 145431379) is 2-[[5-chloro-2-[(3,5-dicyanophenyl)methoxy]-4-[[(1S)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid.

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

The canonical SMILES for 2-[[5-chloro-2-[(3,5-dicyanophenyl)methoxy]-4-[[(1S)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid is N#Cc1cc(C#N)cc(COc2cc(O[C@H]3CCc4c(-c5ccccc5)cccc43)c(Cl)cc2CNC(CO)C(=O)O)c1.

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

The InChIKey is HIAOMSKTXIMIIR-FLDQDSGZSA-N. The full InChI is InChI=1S/C34H28ClN3O5/c35-29-14-25(18-38-30(19-39)34(40)41)32(42-20-23-12-21(16-36)11-22(13-23)17-37)15-33(29)43-31-10-9-27-26(7-4-8-28(27)31)24-5-2-1-3-6-24/h1-8,11-15,30-31,38-39H,9-10,18-20H2,(H,40,41)/t30?,31-/m0/s1.

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

2-[[5-chloro-2-[(3,5-dicyanophenyl)methoxy]-4-[[(1S)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 594.07 g/mol, XLogP of 5.93, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[(3,5-dicyanophenyl)methoxy]-4-[[(1S)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 145431379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).