[1-((R)-3-[2-(1-Hydroxy-1-methyl-ethyl)-phenyl]-1-{3-[(E)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-vinyl]-phenyl}-propylsulfanylmethyl)-cyclopropyl]-acetic acid

C36H43NO3S — CID 44360625

About [1-((R)-3-[2-(1-Hydroxy-1-methyl-ethyl)-phenyl]-1-{3-[(E)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-vinyl]-phenyl}-propylsulfanylmethyl)-cyclopropyl]-acetic acid

[1-((R)-3-[2-(1-Hydroxy-1-methyl-ethyl)-phenyl]-1-{3-[(E)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-vinyl]-phenyl}-propylsulfanylmethyl)-cyclopropyl]-acetic acid (PubChem CID 44360625) has the molecular formula C36H43NO3S and a molecular weight of 569.80 g/mol. Its IUPAC name is 2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

• Compound Name: [1-((R)-3-[2-(1-Hydroxy-1-methyl-ethyl)-phenyl]-1-{3-[(E)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-vinyl]-phenyl}-propylsulfanylmethyl)-cyclopropyl]-acetic acid
• PubChem CID: 44360625
• Molecular Formula: C36H43NO3S
• Molecular Weight: 569.80 g/mol
• Exact Mass: 569.30
• IUPAC Name: 2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
• SMILES: CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(CCCCC4)C=C3)SCC5(CC5)CC(=O)O)O
• InChI: InChI=1S/C36H43NO3S/c1-35(2,40)31-13-7-6-10-27(31)17-20-33(41-25-36(21-22-36)24-34(38)39)29-12-8-9-26(23-29)15-18-30-19-16-28-11-4-3-5-14-32(28)37-30/h6-10,12-13,15-16,18-19,23,33,40H,3-5,11,14,17,20-22,24-25H2,1-2H3,(H,38,39)/b18-15+/t33-/m1/s1
• InChIKey: WMVFGKBJSVBHEK-VBZLLIOFSA-N
• XLogP: 7.50
• TPSA: 95.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: 869

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.80
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-((R)-3-[2-(1-Hydroxy-1-methyl-ethyl)-phenyl]-1-{3-[(E)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-vinyl]-phenyl}-propylsulfanylmethyl)-cyclopropyl]-acetic acid?

The IUPAC name of [1-((R)-3-[2-(1-Hydroxy-1-methyl-ethyl)-phenyl]-1-{3-[(E)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-vinyl]-phenyl}-propylsulfanylmethyl)-cyclopropyl]-acetic acid (CID 44360625) is 2-[1-[[(1R)-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.

What is the SMILES notation for [1-((R)-3-[2-(1-Hydroxy-1-methyl-ethyl)-phenyl]-1-{3-[(E)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-vinyl]-phenyl}-propylsulfanylmethyl)-cyclopropyl]-acetic acid?

The canonical SMILES for [1-((R)-3-[2-(1-Hydroxy-1-methyl-ethyl)-phenyl]-1-{3-[(E)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-vinyl]-phenyl}-propylsulfanylmethyl)-cyclopropyl]-acetic acid is CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(CCCCC4)C=C3)SCC5(CC5)CC(=O)O)O.

What is the InChIKey of [1-((R)-3-[2-(1-Hydroxy-1-methyl-ethyl)-phenyl]-1-{3-[(E)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-vinyl]-phenyl}-propylsulfanylmethyl)-cyclopropyl]-acetic acid?

The InChIKey is WMVFGKBJSVBHEK-VBZLLIOFSA-N. The full InChI is InChI=1S/C36H43NO3S/c1-35(2,40)31-13-7-6-10-27(31)17-20-33(41-25-36(21-22-36)24-34(38)39)29-12-8-9-26(23-29)15-18-30-19-16-28-11-4-3-5-14-32(28)37-30/h6-10,12-13,15-16,18-19,23,33,40H,3-5,11,14,17,20-22,24-25H2,1-2H3,(H,38,39)/b18-15+/t33-/m1/s1.

What are the key properties of [1-((R)-3-[2-(1-Hydroxy-1-methyl-ethyl)-phenyl]-1-{3-[(E)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-vinyl]-phenyl}-propylsulfanylmethyl)-cyclopropyl]-acetic acid?

[1-((R)-3-[2-(1-Hydroxy-1-methyl-ethyl)-phenyl]-1-{3-[(E)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-vinyl]-phenyl}-propylsulfanylmethyl)-cyclopropyl]-acetic acid has a molecular weight of 569.80 g/mol, XLogP of 7.50, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-((R)-3-[2-(1-Hydroxy-1-methyl-ethyl)-phenyl]-1-{3-[(E)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)-vinyl]-phenyl}-propylsulfanylmethyl)-cyclopropyl]-acetic acid is sourced from PubChem (CID 44360625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).