(R)-2-(1-((1-(3-(2-(6,6-dimethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propylthio)methyl)cyclopropyl)acetic acid

C36H43NO3S — CID 44360674

About (R)-2-(1-((1-(3-(2-(6,6-dimethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propylthio)methyl)cyclopropyl)acetic acid

(R)-2-(1-((1-(3-(2-(6,6-dimethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propylthio)methyl)cyclopropyl)acetic acid (PubChem CID 44360674) has the molecular formula C36H43NO3S and a molecular weight of 569.80 g/mol. Its IUPAC name is 2-[1-[[(1R)-1-[3-[(E)-2-(6,6-dimethyl-5,7-dihydrocyclopenta[b]pyridin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

• Compound Name: (R)-2-(1-((1-(3-(2-(6,6-dimethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propylthio)methyl)cyclopropyl)acetic acid
• PubChem CID: 44360674
• Molecular Formula: C36H43NO3S
• Molecular Weight: 569.80 g/mol
• Exact Mass: 569.30
• IUPAC Name: 2-[1-[[(1R)-1-[3-[(E)-2-(6,6-dimethyl-5,7-dihydrocyclopenta[b]pyridin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
• SMILES: CC1(CC2=C(C1)N=C(C=C2)/C=C/C3=CC(=CC=C3)[C@@H](CCC4=CC=CC=C4C(C)(C)O)SCC5(CC5)CC(=O)O)C
• InChI: InChI=1S/C36H43NO3S/c1-34(2)21-28-13-16-29(37-31(28)22-34)15-12-25-8-7-10-27(20-25)32(41-24-36(18-19-36)23-33(38)39)17-14-26-9-5-6-11-30(26)35(3,4)40/h5-13,15-16,20,32,40H,14,17-19,21-24H2,1-4H3,(H,38,39)/b15-12+/t32-/m1/s1
• InChIKey: QCBBZDIVKHHUTB-GYWJEMOSSA-N
• XLogP: 7.30
• TPSA: 95.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: 911

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.80
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (R)-2-(1-((1-(3-(2-(6,6-dimethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propylthio)methyl)cyclopropyl)acetic acid?

The IUPAC name of (R)-2-(1-((1-(3-(2-(6,6-dimethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propylthio)methyl)cyclopropyl)acetic acid (CID 44360674) is 2-[1-[[(1R)-1-[3-[(E)-2-(6,6-dimethyl-5,7-dihydrocyclopenta[b]pyridin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.

What is the SMILES notation for (R)-2-(1-((1-(3-(2-(6,6-dimethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propylthio)methyl)cyclopropyl)acetic acid?

The canonical SMILES for (R)-2-(1-((1-(3-(2-(6,6-dimethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propylthio)methyl)cyclopropyl)acetic acid is CC1(CC2=C(C1)N=C(C=C2)/C=C/C3=CC(=CC=C3)[C@@H](CCC4=CC=CC=C4C(C)(C)O)SCC5(CC5)CC(=O)O)C.

What is the InChIKey of (R)-2-(1-((1-(3-(2-(6,6-dimethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propylthio)methyl)cyclopropyl)acetic acid?

The InChIKey is QCBBZDIVKHHUTB-GYWJEMOSSA-N. The full InChI is InChI=1S/C36H43NO3S/c1-34(2)21-28-13-16-29(37-31(28)22-34)15-12-25-8-7-10-27(20-25)32(41-24-36(18-19-36)23-33(38)39)17-14-26-9-5-6-11-30(26)35(3,4)40/h5-13,15-16,20,32,40H,14,17-19,21-24H2,1-4H3,(H,38,39)/b15-12+/t32-/m1/s1.

What are the key properties of (R)-2-(1-((1-(3-(2-(6,6-dimethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propylthio)methyl)cyclopropyl)acetic acid?

(R)-2-(1-((1-(3-(2-(6,6-dimethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propylthio)methyl)cyclopropyl)acetic acid has a molecular weight of 569.80 g/mol, XLogP of 7.30, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-2-(1-((1-(3-(2-(6,6-dimethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propylthio)methyl)cyclopropyl)acetic acid is sourced from PubChem (CID 44360674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).