(2S)-4-fluoro-1-[2-[[2-methyl-1-[3,5,5-trimethylheptyl(3,5,5-trimethylhexyl)amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile

C30H57FN4O — CID 142967571

About (2S)-4-fluoro-1-[2-[[2-methyl-1-[3,5,5-trimethylheptyl(3,5,5-trimethylhexyl)amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-4-fluoro-1-[2-[[2-methyl-1-[3,5,5-trimethylheptyl(3,5,5-trimethylhexyl)amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 142967571) has the molecular formula C30H57FN4O and a molecular weight of 508.81 g/mol. Its IUPAC name is (2S)-4-fluoro-1-[2-[[2-methyl-1-[3,5,5-trimethylheptyl(3,5,5-trimethylhexyl)amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

• Compound Name: (2S)-4-fluoro-1-[2-[[2-methyl-1-[3,5,5-trimethylheptyl(3,5,5-trimethylhexyl)amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
• PubChem CID: 142967571
• Molecular Formula: C30H57FN4O
• Molecular Weight: 508.81 g/mol
• Exact Mass: 508.45
• IUPAC Name: (2S)-4-fluoro-1-[2-[[2-methyl-1-[3,5,5-trimethylheptyl(3,5,5-trimethylhexyl)amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
• SMILES: CCC(C)(C)CC(C)CCN(CCC(C)CC(C)(C)C)CC(C)(C)NCC(=O)N1CC(F)C[C@H]1C#N
• InChI: InChI=1S/C30H57FN4O/c1-11-29(7,8)18-24(3)13-15-34(14-12-23(2)17-28(4,5)6)22-30(9,10)33-20-27(36)35-21-25(31)16-26(35)19-32/h23-26,33H,11-18,20-22H2,1-10H3/t23?,24?,25?,26-/m0/s1
• InChIKey: GWKWEJQVIMHHQU-ILVMPNSOSA-N
• XLogP: 6.43
• TPSA: 59.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.81
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-4-fluoro-1-[2-[[2-methyl-1-[3,5,5-trimethylheptyl(3,5,5-trimethylhexyl)amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?

The IUPAC name of (2S)-4-fluoro-1-[2-[[2-methyl-1-[3,5,5-trimethylheptyl(3,5,5-trimethylhexyl)amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 142967571) is (2S)-4-fluoro-1-[2-[[2-methyl-1-[3,5,5-trimethylheptyl(3,5,5-trimethylhexyl)amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.

What is the SMILES notation for (2S)-4-fluoro-1-[2-[[2-methyl-1-[3,5,5-trimethylheptyl(3,5,5-trimethylhexyl)amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?

The canonical SMILES for (2S)-4-fluoro-1-[2-[[2-methyl-1-[3,5,5-trimethylheptyl(3,5,5-trimethylhexyl)amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is CCC(C)(C)CC(C)CCN(CCC(C)CC(C)(C)C)CC(C)(C)NCC(=O)N1CC(F)C[C@H]1C#N.

What is the InChIKey of (2S)-4-fluoro-1-[2-[[2-methyl-1-[3,5,5-trimethylheptyl(3,5,5-trimethylhexyl)amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?

The InChIKey is GWKWEJQVIMHHQU-ILVMPNSOSA-N. The full InChI is InChI=1S/C30H57FN4O/c1-11-29(7,8)18-24(3)13-15-34(14-12-23(2)17-28(4,5)6)22-30(9,10)33-20-27(36)35-21-25(31)16-26(35)19-32/h23-26,33H,11-18,20-22H2,1-10H3/t23?,24?,25?,26-/m0/s1.

What are the key properties of (2S)-4-fluoro-1-[2-[[2-methyl-1-[3,5,5-trimethylheptyl(3,5,5-trimethylhexyl)amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?

(2S)-4-fluoro-1-[2-[[2-methyl-1-[3,5,5-trimethylheptyl(3,5,5-trimethylhexyl)amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 508.81 g/mol, XLogP of 6.43, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-fluoro-1-[2-[[2-methyl-1-[3,5,5-trimethylheptyl(3,5,5-trimethylhexyl)amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 142967571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).