2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pentanediamide

C33H44F2N4O3 — CID 68611358

About 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pentanediamide

2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pentanediamide (PubChem CID 68611358) has the molecular formula C33H44F2N4O3 and a molecular weight of 582.74 g/mol. Its IUPAC name is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pentanediamide
• PubChem CID: 68611358
• Molecular Formula: C33H44F2N4O3
• Molecular Weight: 582.74 g/mol
• Exact Mass: 582.34
• IUPAC Name: 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pentanediamide
• SMILES: CCc1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)CCC(C(N)=O)[C@@H]3CN4CCC3CC4)CC2)c1
• InChI: InChI=1S/C33H44F2N4O3/c1-2-21-4-3-5-24(14-21)33(10-11-33)37-19-30(40)29(17-22-15-25(34)18-26(35)16-22)38-31(41)7-6-27(32(36)42)28-20-39-12-8-23(28)9-13-39/h3-5,14-16,18,23,27-30,37,40H,2,6-13,17,19-20H2,1H3,(H2,36,42)(H,38,41)/t27?,28-,29+,30-/m1/s1
• InChIKey: BYEWDWRFKGCQQX-BCVVUZKJSA-N
• XLogP: 3.42
• TPSA: 107.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.74
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pentanediamide?

The IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pentanediamide (CID 68611358) is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pentanediamide.

What is the SMILES notation for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pentanediamide?

The canonical SMILES for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pentanediamide is CCc1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)CCC(C(N)=O)[C@@H]3CN4CCC3CC4)CC2)c1.

What is the InChIKey of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pentanediamide?

The InChIKey is BYEWDWRFKGCQQX-BCVVUZKJSA-N. The full InChI is InChI=1S/C33H44F2N4O3/c1-2-21-4-3-5-24(14-21)33(10-11-33)37-19-30(40)29(17-22-15-25(34)18-26(35)16-22)38-31(41)7-6-27(32(36)42)28-20-39-12-8-23(28)9-13-39/h3-5,14-16,18,23,27-30,37,40H,2,6-13,17,19-20H2,1H3,(H2,36,42)(H,38,41)/t27?,28-,29+,30-/m1/s1.

What are the key properties of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pentanediamide?

2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pentanediamide has a molecular weight of 582.74 g/mol, XLogP of 3.42, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]pentanediamide is sourced from PubChem (CID 68611358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).