(2S)-2-amino-N-(3-cyclohexylpropanoyl)-N-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butyl]-4-methylpentanamide

C26H39F4N3O4S — CID 68928724

IUPAC(2S)-2-amino-N-(3-cyclohexylpropanoyl)-N-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N(CCCCNS(=O)(=O)c1ccc(F)cc1C(F)(F)F)C(=O)CCC1CCCCC1
InChIInChI=1S/C26H39F4N3O4S/c1-18(2)16-22(31)25(35)33(24(34)13-10-19-8-4-3-5-9-19)15-7-6-14-32-38(36,37)23-12-11-20(27)17-21(23)26(28,29)30/h11-12,17-19,22,32H,3-10,13-16,31H2,1-2H3/t22-/m0/s1
InChIKeyYMTKEBFINIGGDJ-QFIPXVFZSA-N
MW565.67 g/mol
LogP4.99
Rot. Bonds13

About (2S)-2-amino-N-(3-cyclohexylpropanoyl)-N-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butyl]-4-methylpentanamide

(2S)-2-amino-N-(3-cyclohexylpropanoyl)-N-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butyl]-4-methylpentanamide (PubChem CID 68928724) has the molecular formula C26H39F4N3O4S and a molecular weight of 565.67 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-cyclohexylpropanoyl)-N-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-cyclohexylpropanoyl)-N-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butyl]-4-methylpentanamide
PubChem CID68928724
Molecular FormulaC26H39F4N3O4S
Molecular Weight565.67 g/mol
Exact Mass565.26
IUPAC Name(2S)-2-amino-N-(3-cyclohexylpropanoyl)-N-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N(CCCCNS(=O)(=O)c1ccc(F)cc1C(F)(F)F)C(=O)CCC1CCCCC1
InChIInChI=1S/C26H39F4N3O4S/c1-18(2)16-22(31)25(35)33(24(34)13-10-19-8-4-3-5-9-19)15-7-6-14-32-38(36,37)23-12-11-20(27)17-21(23)26(28,29)30/h11-12,17-19,22,32H,3-10,13-16,31H2,1-2H3/t22-/m0/s1
InChIKeyYMTKEBFINIGGDJ-QFIPXVFZSA-N
XLogP4.99
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.67
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(5-cyclohexylpentanoyl)amino]-4-methylpentanamide
CID 69441446
(2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(3-cyclopropylpropanoyl)amino]-4-methylpentanamide
CID 69442024
3-[(2S)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butylamino]-4-methyl-1-oxopentan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 68929184
(2S)-N-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl]-2-(5-cyclohexylpentanoylamino)-4-methylpentanamide
CID 11526778
(2S)-N-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl]-2-(3-cyclopropylpropanoylamino)-4-methylpentanamide
CID 11576514
N-(1-amino-4-methylpentan-2-yl)-4-fluoro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119983219
N-carbamoyl-3-cyclohexyl-N-[2-(3-fluoroanilino)ethyl]propanamide
CID 173222069
cyclohexylmethyl N-[(E)-1-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butylamino]-4-methyl-1-oxopent-2-en-2-yl]carbamate
CID 163484743
(2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-[3-(2-chlorophenyl)propanoyl]amino]-4-methylpentanamide
CID 68928823
N-[(2R)-2-(ethylamino)propyl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide
CID 120664946
4-fluoro-N-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 165446474
3-cyclohexyl-N-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]propanamide
CID 108573893

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-cyclohexylpropanoyl)-N-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-(3-cyclohexylpropanoyl)-N-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butyl]-4-methylpentanamide (CID 68928724) is (2S)-2-amino-N-(3-cyclohexylpropanoyl)-N-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-(3-cyclohexylpropanoyl)-N-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-(3-cyclohexylpropanoyl)-N-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butyl]-4-methylpentanamide is CC(C)C[C@H](N)C(=O)N(CCCCNS(=O)(=O)c1ccc(F)cc1C(F)(F)F)C(=O)CCC1CCCCC1.
What is the InChIKey of (2S)-2-amino-N-(3-cyclohexylpropanoyl)-N-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butyl]-4-methylpentanamide?
The InChIKey is YMTKEBFINIGGDJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H39F4N3O4S/c1-18(2)16-22(31)25(35)33(24(34)13-10-19-8-4-3-5-9-19)15-7-6-14-32-38(36,37)23-12-11-20(27)17-21(23)26(28,29)30/h11-12,17-19,22,32H,3-10,13-16,31H2,1-2H3/t22-/m0/s1.
What are the key properties of (2S)-2-amino-N-(3-cyclohexylpropanoyl)-N-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butyl]-4-methylpentanamide?
(2S)-2-amino-N-(3-cyclohexylpropanoyl)-N-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butyl]-4-methylpentanamide has a molecular weight of 565.67 g/mol, XLogP of 4.99, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-cyclohexylpropanoyl)-N-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylamino]butyl]-4-methylpentanamide is sourced from PubChem (CID 68928724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).