(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)azetidine-2-carboxamide

C16H24F5N3O3 — CID 10670643

IUPAC(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)azetidine-2-carboxamide
SMILESCC(C)C(NC(=O)[C@@H]1CCN1C(=O)[C@@H](N)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H24F5N3O3/c1-7(2)10(22)14(27)24-6-5-9(24)13(26)23-11(8(3)4)12(25)15(17,18)16(19,20)21/h7-11H,5-6,22H2,1-4H3,(H,23,26)/t9-,10-,11?/m0/s1
InChIKeyHHPWLTSGYDGISQ-QRHSGQBVSA-N
MW401.38 g/mol
LogP1.48
Rot. Bonds7

About (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)azetidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)azetidine-2-carboxamide (PubChem CID 10670643) has the molecular formula C16H24F5N3O3 and a molecular weight of 401.38 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)azetidine-2-carboxamide
PubChem CID10670643
Molecular FormulaC16H24F5N3O3
Molecular Weight401.38 g/mol
Exact Mass401.17
IUPAC Name(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)azetidine-2-carboxamide
SMILESCC(C)C(NC(=O)[C@@H]1CCN1C(=O)[C@@H](N)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H24F5N3O3/c1-7(2)10(22)14(27)24-6-5-9(24)13(26)23-11(8(3)4)12(25)15(17,18)16(19,20)21/h7-11H,5-6,22H2,1-4H3,(H,23,26)/t9-,10-,11?/m0/s1
InChIKeyHHPWLTSGYDGISQ-QRHSGQBVSA-N
XLogP1.48
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18232494
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide
CID 54010657
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
CID 14503296
(2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
CID 10790173
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 15515688
(2S)-1-[(2R)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)pyrrolidine-2-carboxamide
CID 10556018
1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)piperidine-2-carboxamide
CID 11802328
1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]piperidine-2-carboxamide
CID 10372027
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 123586300
1-[(2R)-2-amino-3-methylbutanoyl]-N-methylpiperidine-2-carboxamide
CID 79013406
2-[[2-[2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylbutanoyl]amino]acetic acid
CID 23290700
tert-butyl N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10839970

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)azetidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)azetidine-2-carboxamide (CID 10670643) is (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)azetidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)azetidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)azetidine-2-carboxamide is CC(C)C(NC(=O)[C@@H]1CCN1C(=O)[C@@H](N)C(C)C)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)azetidine-2-carboxamide?
The InChIKey is HHPWLTSGYDGISQ-QRHSGQBVSA-N. The full InChI is InChI=1S/C16H24F5N3O3/c1-7(2)10(22)14(27)24-6-5-9(24)13(26)23-11(8(3)4)12(25)15(17,18)16(19,20)21/h7-11H,5-6,22H2,1-4H3,(H,23,26)/t9-,10-,11?/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)azetidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)azetidine-2-carboxamide has a molecular weight of 401.38 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)azetidine-2-carboxamide is sourced from PubChem (CID 10670643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).