3-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-3-methylpentanoic acid

C36H40ClNO3S — CID 89358282

About 3-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-3-methylpentanoic acid

3-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-3-methylpentanoic acid (PubChem CID 89358282) has the molecular formula C36H40ClNO3S and a molecular weight of 602.24 g/mol. Its IUPAC name is 3-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 3-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-3-methylpentanoic acid
• PubChem CID: 89358282
• Molecular Formula: C36H40ClNO3S
• Molecular Weight: 602.24 g/mol
• Exact Mass: 601.24
• IUPAC Name: 3-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-3-methylpentanoic acid
• SMILES: CCC(C)(CS[C@H](CCc1ccccc1C(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)CC(=O)O
• InChI: InChI=1S/C36H40ClNO3S/c1-5-36(4,23-34(39)40)24-42-33(20-16-26-10-6-7-12-31(26)35(2,3)41)28-11-8-9-25(21-28)13-18-30-19-15-27-14-17-29(37)22-32(27)38-30/h6-15,17-19,21-22,33,41H,5,16,20,23-24H2,1-4H3,(H,39,40)/b18-13+/t33-,36?/m1/s1
• InChIKey: KGZUIIHSHYXYOC-FOHPCAAQSA-N
• XLogP: 9.58
• TPSA: 70.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.24
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-3-methylpentanoic acid?

The IUPAC name of 3-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-3-methylpentanoic acid (CID 89358282) is 3-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-3-methylpentanoic acid.

What is the SMILES notation for 3-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-3-methylpentanoic acid?

The canonical SMILES for 3-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-3-methylpentanoic acid is CCC(C)(CS[C@H](CCc1ccccc1C(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)CC(=O)O.

What is the InChIKey of 3-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-3-methylpentanoic acid?

The InChIKey is KGZUIIHSHYXYOC-FOHPCAAQSA-N. The full InChI is InChI=1S/C36H40ClNO3S/c1-5-36(4,23-34(39)40)24-42-33(20-16-26-10-6-7-12-31(26)35(2,3)41)28-11-8-9-25(21-28)13-18-30-19-15-27-14-17-29(37)22-32(27)38-30/h6-15,17-19,21-22,33,41H,5,16,20,23-24H2,1-4H3,(H,39,40)/b18-13+/t33-,36?/m1/s1.

What are the key properties of 3-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-3-methylpentanoic acid?

3-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-3-methylpentanoic acid has a molecular weight of 602.24 g/mol, XLogP of 9.58, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]-3-methylpentanoic acid is sourced from PubChem (CID 89358282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).