(3S)-N-cyclopropyl-2-oxo-3-[[(2R)-3-(pyridin-3-ylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]hexanamide

C26H30F4N4O5S — CID 68998653

IUPAC(3S)-N-cyclopropyl-2-oxo-3-[[(2R)-3-(pyridin-3-ylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]hexanamide
SMILESCCC[C@H](NC(=O)[C@H](CS(=O)(=O)Cc1cccnc1)NC(c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1
InChIInChI=1S/C26H30F4N4O5S/c1-2-4-20(22(35)25(37)32-19-10-11-19)34-24(36)21(15-40(38,39)14-16-5-3-12-31-13-16)33-23(26(28,29)30)17-6-8-18(27)9-7-17/h3,5-9,12-13,19-21,23,33H,2,4,10-11,14-15H2,1H3,(H,32,37)(H,34,36)/t20-,21-,23?/m0/s1
InChIKeyFMYFWGLXVGDWEY-MMBKUXRPSA-N
MW586.61 g/mol
LogP2.53
Rot. Bonds14

About (3S)-N-cyclopropyl-2-oxo-3-[[(2R)-3-(pyridin-3-ylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]hexanamide

(3S)-N-cyclopropyl-2-oxo-3-[[(2R)-3-(pyridin-3-ylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]hexanamide (PubChem CID 68998653) has the molecular formula C26H30F4N4O5S and a molecular weight of 586.61 g/mol. Its IUPAC name is (3S)-N-cyclopropyl-2-oxo-3-[[(2R)-3-(pyridin-3-ylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]hexanamide.

Molecular Properties

Compound Name(3S)-N-cyclopropyl-2-oxo-3-[[(2R)-3-(pyridin-3-ylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]hexanamide
PubChem CID68998653
Molecular FormulaC26H30F4N4O5S
Molecular Weight586.61 g/mol
Exact Mass586.19
IUPAC Name(3S)-N-cyclopropyl-2-oxo-3-[[(2R)-3-(pyridin-3-ylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]hexanamide
SMILESCCC[C@H](NC(=O)[C@H](CS(=O)(=O)Cc1cccnc1)NC(c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1
InChIInChI=1S/C26H30F4N4O5S/c1-2-4-20(22(35)25(37)32-19-10-11-19)34-24(36)21(15-40(38,39)14-16-5-3-12-31-13-16)33-23(26(28,29)30)17-6-8-18(27)9-7-17/h3,5-9,12-13,19-21,23,33H,2,4,10-11,14-15H2,1H3,(H,32,37)(H,34,36)/t20-,21-,23?/m0/s1
InChIKeyFMYFWGLXVGDWEY-MMBKUXRPSA-N
XLogP2.53
TPSA134.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.61
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-N-cyclopropyl-2-oxo-3-[[(2R)-3-(pyridin-3-ylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclopropyl-2-oxo-3-[[(2R)-3-(pyridin-3-ylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]hexanamide?
The IUPAC name of (3S)-N-cyclopropyl-2-oxo-3-[[(2R)-3-(pyridin-3-ylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]hexanamide (CID 68998653) is (3S)-N-cyclopropyl-2-oxo-3-[[(2R)-3-(pyridin-3-ylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]hexanamide.
What is the SMILES notation for (3S)-N-cyclopropyl-2-oxo-3-[[(2R)-3-(pyridin-3-ylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]hexanamide?
The canonical SMILES for (3S)-N-cyclopropyl-2-oxo-3-[[(2R)-3-(pyridin-3-ylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]hexanamide is CCC[C@H](NC(=O)[C@H](CS(=O)(=O)Cc1cccnc1)NC(c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1.
What is the InChIKey of (3S)-N-cyclopropyl-2-oxo-3-[[(2R)-3-(pyridin-3-ylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]hexanamide?
The InChIKey is FMYFWGLXVGDWEY-MMBKUXRPSA-N. The full InChI is InChI=1S/C26H30F4N4O5S/c1-2-4-20(22(35)25(37)32-19-10-11-19)34-24(36)21(15-40(38,39)14-16-5-3-12-31-13-16)33-23(26(28,29)30)17-6-8-18(27)9-7-17/h3,5-9,12-13,19-21,23,33H,2,4,10-11,14-15H2,1H3,(H,32,37)(H,34,36)/t20-,21-,23?/m0/s1.
What are the key properties of (3S)-N-cyclopropyl-2-oxo-3-[[(2R)-3-(pyridin-3-ylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]hexanamide?
(3S)-N-cyclopropyl-2-oxo-3-[[(2R)-3-(pyridin-3-ylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]hexanamide has a molecular weight of 586.61 g/mol, XLogP of 2.53, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyclopropyl-2-oxo-3-[[(2R)-3-(pyridin-3-ylmethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]hexanamide is sourced from PubChem (CID 68998653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).