[(5S)-6-oxo-6-[(2S)-2-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidin-1-yl]-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium

C22H32F3N4O3+ — CID 137347910

IUPAC[(5S)-6-oxo-6-[(2S)-2-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidin-1-yl]-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium
SMILESCC(C)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H31F3N4O3/c1-14(2)15-8-10-16(11-9-15)27-19(30)18-7-5-13-29(18)20(31)17(6-3-4-12-26)28-21(32)22(23,24)25/h8-11,14,17-18H,3-7,12-13,26H2,1-2H3,(H,27,30)(H,28,32)/p+1/t17-,18-/m0/s1
InChIKeyBEGRGCCTDSKILY-ROUUACIJSA-O
MW457.52 g/mol
LogP2.20
Rot. Bonds9

About [(5S)-6-oxo-6-[(2S)-2-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidin-1-yl]-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium

[(5S)-6-oxo-6-[(2S)-2-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidin-1-yl]-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium (PubChem CID 137347910) has the molecular formula C22H32F3N4O3+ and a molecular weight of 457.52 g/mol. Its IUPAC name is [(5S)-6-oxo-6-[(2S)-2-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidin-1-yl]-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium.

Molecular Properties

Compound Name[(5S)-6-oxo-6-[(2S)-2-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidin-1-yl]-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium
PubChem CID137347910
Molecular FormulaC22H32F3N4O3+
Molecular Weight457.52 g/mol
Exact Mass457.24
IUPAC Name[(5S)-6-oxo-6-[(2S)-2-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidin-1-yl]-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium
SMILESCC(C)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H31F3N4O3/c1-14(2)15-8-10-16(11-9-15)27-19(30)18-7-5-13-29(18)20(31)17(6-3-4-12-26)28-21(32)22(23,24)25/h8-11,14,17-18H,3-7,12-13,26H2,1-2H3,(H,27,30)(H,28,32)/p+1/t17-,18-/m0/s1
InChIKeyBEGRGCCTDSKILY-ROUUACIJSA-O
XLogP2.20
TPSA106.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5S)-6-oxo-6-[(2S)-2-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidin-1-yl]-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium?
The IUPAC name of [(5S)-6-oxo-6-[(2S)-2-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidin-1-yl]-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium (CID 137347910) is [(5S)-6-oxo-6-[(2S)-2-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidin-1-yl]-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium.
What is the SMILES notation for [(5S)-6-oxo-6-[(2S)-2-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidin-1-yl]-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium?
The canonical SMILES for [(5S)-6-oxo-6-[(2S)-2-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidin-1-yl]-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium is CC(C)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)cc1.
What is the InChIKey of [(5S)-6-oxo-6-[(2S)-2-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidin-1-yl]-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium?
The InChIKey is BEGRGCCTDSKILY-ROUUACIJSA-O. The full InChI is InChI=1S/C22H31F3N4O3/c1-14(2)15-8-10-16(11-9-15)27-19(30)18-7-5-13-29(18)20(31)17(6-3-4-12-26)28-21(32)22(23,24)25/h8-11,14,17-18H,3-7,12-13,26H2,1-2H3,(H,27,30)(H,28,32)/p+1/t17-,18-/m0/s1.
What are the key properties of [(5S)-6-oxo-6-[(2S)-2-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidin-1-yl]-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium?
[(5S)-6-oxo-6-[(2S)-2-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidin-1-yl]-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium has a molecular weight of 457.52 g/mol, XLogP of 2.20, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-6-oxo-6-[(2S)-2-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidin-1-yl]-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium is sourced from PubChem (CID 137347910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).