(3S)-3-[[(2R)-3-(benzenesulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide

C25H27F4N3O5S — CID 11959866

IUPAC(3S)-3-[[(2R)-3-(benzenesulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide
SMILESCC[C@H](NC(=O)[C@H](CS(=O)(=O)c1ccccc1)N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1
InChIInChI=1S/C25H27F4N3O5S/c1-2-19(21(33)24(35)30-17-12-13-17)32-23(34)20(14-38(36,37)18-6-4-3-5-7-18)31-22(25(27,28)29)15-8-10-16(26)11-9-15/h3-11,17,19-20,22,31H,2,12-14H2,1H3,(H,30,35)(H,32,34)/t19-,20-,22-/m0/s1
InChIKeyMOJHVVDAPIUDMR-ONTIZHBOSA-N
MW557.57 g/mol
LogP2.60
Rot. Bonds12

About (3S)-3-[[(2R)-3-(benzenesulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide

(3S)-3-[[(2R)-3-(benzenesulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide (PubChem CID 11959866) has the molecular formula C25H27F4N3O5S and a molecular weight of 557.57 g/mol. Its IUPAC name is (3S)-3-[[(2R)-3-(benzenesulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide.

Molecular Properties

Compound Name(3S)-3-[[(2R)-3-(benzenesulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide
PubChem CID11959866
Molecular FormulaC25H27F4N3O5S
Molecular Weight557.57 g/mol
Exact Mass557.16
IUPAC Name(3S)-3-[[(2R)-3-(benzenesulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide
SMILESCC[C@H](NC(=O)[C@H](CS(=O)(=O)c1ccccc1)N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1
InChIInChI=1S/C25H27F4N3O5S/c1-2-19(21(33)24(35)30-17-12-13-17)32-23(34)20(14-38(36,37)18-6-4-3-5-7-18)31-22(25(27,28)29)15-8-10-16(26)11-9-15/h3-11,17,19-20,22,31H,2,12-14H2,1H3,(H,30,35)(H,32,34)/t19-,20-,22-/m0/s1
InChIKeyMOJHVVDAPIUDMR-ONTIZHBOSA-N
XLogP2.60
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.57
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(2R)-3-(benzenesulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-3-(benzenesulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide?
The IUPAC name of (3S)-3-[[(2R)-3-(benzenesulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide (CID 11959866) is (3S)-3-[[(2R)-3-(benzenesulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide.
What is the SMILES notation for (3S)-3-[[(2R)-3-(benzenesulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide?
The canonical SMILES for (3S)-3-[[(2R)-3-(benzenesulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide is CC[C@H](NC(=O)[C@H](CS(=O)(=O)c1ccccc1)N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1.
What is the InChIKey of (3S)-3-[[(2R)-3-(benzenesulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide?
The InChIKey is MOJHVVDAPIUDMR-ONTIZHBOSA-N. The full InChI is InChI=1S/C25H27F4N3O5S/c1-2-19(21(33)24(35)30-17-12-13-17)32-23(34)20(14-38(36,37)18-6-4-3-5-7-18)31-22(25(27,28)29)15-8-10-16(26)11-9-15/h3-11,17,19-20,22,31H,2,12-14H2,1H3,(H,30,35)(H,32,34)/t19-,20-,22-/m0/s1.
What are the key properties of (3S)-3-[[(2R)-3-(benzenesulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide?
(3S)-3-[[(2R)-3-(benzenesulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide has a molecular weight of 557.57 g/mol, XLogP of 2.60, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2R)-3-(benzenesulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-N-cyclopropyl-2-oxopentanamide is sourced from PubChem (CID 11959866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).