(2S,4S)-1-[2-[[1-[bis(3,5,5-trimethylhexyl)amino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

C29H55FN4O — CID 58774289

IUPAC(2S,4S)-1-[2-[[1-[bis(3,5,5-trimethylhexyl)amino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(CCN(CCC(C)CC(C)(C)C)CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N)CC(C)(C)C
InChIInChI=1S/C29H55FN4O/c1-22(16-27(3,4)5)11-13-33(14-12-23(2)17-28(6,7)8)21-29(9,10)32-19-26(35)34-20-24(30)15-25(34)18-31/h22-25,32H,11-17,19-21H2,1-10H3/t22?,23?,24-,25-/m0/s1
InChIKeyNZPBNOJNLODVNB-OVKIHRCZSA-N
MW494.78 g/mol
LogP6.04
Rot. Bonds13

About (2S,4S)-1-[2-[[1-[bis(3,5,5-trimethylhexyl)amino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[2-[[1-[bis(3,5,5-trimethylhexyl)amino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 58774289) has the molecular formula C29H55FN4O and a molecular weight of 494.78 g/mol. Its IUPAC name is (2S,4S)-1-[2-[[1-[bis(3,5,5-trimethylhexyl)amino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[2-[[1-[bis(3,5,5-trimethylhexyl)amino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID58774289
Molecular FormulaC29H55FN4O
Molecular Weight494.78 g/mol
Exact Mass494.44
IUPAC Name(2S,4S)-1-[2-[[1-[bis(3,5,5-trimethylhexyl)amino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(CCN(CCC(C)CC(C)(C)C)CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N)CC(C)(C)C
InChIInChI=1S/C29H55FN4O/c1-22(16-27(3,4)5)11-13-33(14-12-23(2)17-28(6,7)8)21-29(9,10)32-19-26(35)34-20-24(30)15-25(34)18-31/h22-25,32H,11-17,19-21H2,1-10H3/t22?,23?,24-,25-/m0/s1
InChIKeyNZPBNOJNLODVNB-OVKIHRCZSA-N
XLogP6.04
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.78
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[[1-[bis(3,5,5-trimethylhexyl)amino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[2-[[1-[bis(3,5,5-trimethylhexyl)amino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 58774289) is (2S,4S)-1-[2-[[1-[bis(3,5,5-trimethylhexyl)amino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[2-[[1-[bis(3,5,5-trimethylhexyl)amino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[2-[[1-[bis(3,5,5-trimethylhexyl)amino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is CC(CCN(CCC(C)CC(C)(C)C)CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N)CC(C)(C)C.
What is the InChIKey of (2S,4S)-1-[2-[[1-[bis(3,5,5-trimethylhexyl)amino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is NZPBNOJNLODVNB-OVKIHRCZSA-N. The full InChI is InChI=1S/C29H55FN4O/c1-22(16-27(3,4)5)11-13-33(14-12-23(2)17-28(6,7)8)21-29(9,10)32-19-26(35)34-20-24(30)15-25(34)18-31/h22-25,32H,11-17,19-21H2,1-10H3/t22?,23?,24-,25-/m0/s1.
What are the key properties of (2S,4S)-1-[2-[[1-[bis(3,5,5-trimethylhexyl)amino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[2-[[1-[bis(3,5,5-trimethylhexyl)amino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 494.78 g/mol, XLogP of 6.04, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[[1-[bis(3,5,5-trimethylhexyl)amino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 58774289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).