5-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]-2,2,4,4-tetramethylpentanoic acid

C33H35F2N3O6 — CID 176557974

About 5-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]-2,2,4,4-tetramethylpentanoic acid

5-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]-2,2,4,4-tetramethylpentanoic acid (PubChem CID 176557974) has the molecular formula C33H35F2N3O6 and a molecular weight of 607.65 g/mol. Its IUPAC name is 5-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]-2,2,4,4-tetramethylpentanoic acid.

Molecular Properties

• Compound Name: 5-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]-2,2,4,4-tetramethylpentanoic acid
• PubChem CID: 176557974
• Molecular Formula: C33H35F2N3O6
• Molecular Weight: 607.65 g/mol
• Exact Mass: 607.25
• IUPAC Name: 5-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]-2,2,4,4-tetramethylpentanoic acid
• SMILES: Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCC(C)(C)CC(C)(C)C(=O)O)c1
• InChI: InChI=1S/C33H35F2N3O6/c1-19-9-12-25(38-28(40)32(13-14-32)22-10-11-23-24(16-22)44-33(34,35)43-23)37-26(19)20-7-6-8-21(15-20)27(39)36-18-30(2,3)17-31(4,5)29(41)42/h6-12,15-16H,13-14,17-18H2,1-5H3,(H,36,39)(H,41,42)(H,37,38,40)
• InChIKey: VFTHJCQBYOEZLQ-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 126.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.65
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]-2,2,4,4-tetramethylpentanoic acid?

The IUPAC name of 5-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]-2,2,4,4-tetramethylpentanoic acid (CID 176557974) is 5-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]-2,2,4,4-tetramethylpentanoic acid.

What is the SMILES notation for 5-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]-2,2,4,4-tetramethylpentanoic acid?

The canonical SMILES for 5-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]-2,2,4,4-tetramethylpentanoic acid is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCC(C)(C)CC(C)(C)C(=O)O)c1.

What is the InChIKey of 5-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]-2,2,4,4-tetramethylpentanoic acid?

The InChIKey is VFTHJCQBYOEZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N3O6/c1-19-9-12-25(38-28(40)32(13-14-32)22-10-11-23-24(16-22)44-33(34,35)43-23)37-26(19)20-7-6-8-21(15-20)27(39)36-18-30(2,3)17-31(4,5)29(41)42/h6-12,15-16H,13-14,17-18H2,1-5H3,(H,36,39)(H,41,42)(H,37,38,40).

What are the key properties of 5-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]-2,2,4,4-tetramethylpentanoic acid?

5-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]-2,2,4,4-tetramethylpentanoic acid has a molecular weight of 607.65 g/mol, XLogP of 6.31, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]-2,2,4,4-tetramethylpentanoic acid is sourced from PubChem (CID 176557974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).