(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]butanamide

C26H38F3N3O4 — CID 157232311

IUPAC(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]butanamide
SMILESCC(C)C(=O)[C@H](CCN)NC(=O)[C@@H](CC(=O)[C@@H]1CCCCN1Cc1ccccc1C(F)(F)F)[C@H](C)O
InChIInChI=1S/C26H38F3N3O4/c1-16(2)24(35)21(11-12-30)31-25(36)19(17(3)33)14-23(34)22-10-6-7-13-32(22)15-18-8-4-5-9-20(18)26(27,28)29/h4-5,8-9,16-17,19,21-22,33H,6-7,10-15,30H2,1-3H3,(H,31,36)/t17-,19-,21-,22-/m0/s1
InChIKeyAUFVHZNWBFDOTN-UDDWMFPDSA-N
MW513.60 g/mol
LogP3.07
Rot. Bonds12

About (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]butanamide

(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]butanamide (PubChem CID 157232311) has the molecular formula C26H38F3N3O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]butanamide
PubChem CID157232311
Molecular FormulaC26H38F3N3O4
Molecular Weight513.60 g/mol
Exact Mass513.28
IUPAC Name(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]butanamide
SMILESCC(C)C(=O)[C@H](CCN)NC(=O)[C@@H](CC(=O)[C@@H]1CCCCN1Cc1ccccc1C(F)(F)F)[C@H](C)O
InChIInChI=1S/C26H38F3N3O4/c1-16(2)24(35)21(11-12-30)31-25(36)19(17(3)33)14-23(34)22-10-6-7-13-32(22)15-18-8-4-5-9-20(18)26(27,28)29/h4-5,8-9,16-17,19,21-22,33H,6-7,10-15,30H2,1-3H3,(H,31,36)/t17-,19-,21-,22-/m0/s1
InChIKeyAUFVHZNWBFDOTN-UDDWMFPDSA-N
XLogP3.07
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxamide
CID 95146043
(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-4-[(1R,3S)-3-cyclohexylcyclohexyl]-2-[(1S)-1-hydroxyethyl]-4-oxobutanamide
CID 158185680
1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 3958537
(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(3R,4S)-4-phenylpyrrolidin-3-yl]butanamide
CID 147474928
(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-5-benzyl-2-[(1S)-1-hydroxyethyl]-6-(methylamino)-4-oxohexanamide
CID 158153804
(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-benzylpiperazine-2-carboxamide
CID 126693545
[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]methanol
CID 3116751
(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 158650976
(2S)-5-(2-aminoethyl)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-(1-hydroxyethyl)-8-methyl-4-oxononanamide
CID 160674900
N-methyl-1-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]methanamine
CID 63249109
1-[(2-hydroxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 82978861
N-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 42542209

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]butanamide?
The IUPAC name of (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]butanamide (CID 157232311) is (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]butanamide.
What is the SMILES notation for (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]butanamide?
The canonical SMILES for (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]butanamide is CC(C)C(=O)[C@H](CCN)NC(=O)[C@@H](CC(=O)[C@@H]1CCCCN1Cc1ccccc1C(F)(F)F)[C@H](C)O.
What is the InChIKey of (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]butanamide?
The InChIKey is AUFVHZNWBFDOTN-UDDWMFPDSA-N. The full InChI is InChI=1S/C26H38F3N3O4/c1-16(2)24(35)21(11-12-30)31-25(36)19(17(3)33)14-23(34)22-10-6-7-13-32(22)15-18-8-4-5-9-20(18)26(27,28)29/h4-5,8-9,16-17,19,21-22,33H,6-7,10-15,30H2,1-3H3,(H,31,36)/t17-,19-,21-,22-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]butanamide?
(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]butanamide has a molecular weight of 513.60 g/mol, XLogP of 3.07, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]butanamide is sourced from PubChem (CID 157232311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).