(3S)-4-cyclopropyl-3-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxobutanamide

C24H23Br2F4N3O4 — CID 78322420

About (3S)-4-cyclopropyl-3-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxobutanamide

(3S)-4-cyclopropyl-3-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxobutanamide (PubChem CID 78322420) has the molecular formula C24H23Br2F4N3O4 and a molecular weight of 653.27 g/mol. Its IUPAC name is (3S)-4-cyclopropyl-3-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxobutanamide.

Molecular Properties

• Compound Name: (3S)-4-cyclopropyl-3-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxobutanamide
• PubChem CID: 78322420
• Molecular Formula: C24H23Br2F4N3O4
• Molecular Weight: 653.27 g/mol
• Exact Mass: 651.00
• IUPAC Name: (3S)-4-cyclopropyl-3-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxobutanamide
• SMILES: NC(=O)C(=O)[C@H](CC1CC1)NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)N[C@@H](c1cccc(F)c1)C(F)(F)F
• InChI: InChI=1S/C24H23Br2F4N3O4/c25-15-6-12(7-16(26)19(15)34)9-18(23(37)33-17(8-11-4-5-11)20(35)22(31)36)32-21(24(28,29)30)13-2-1-3-14(27)10-13/h1-3,6-7,10-11,17-18,21,32,34H,4-5,8-9H2,(H2,31,36)(H,33,37)/t17-,18-,21-/m0/s1
• InChIKey: CFLLKKOFCRMYHM-WFXMLNOXSA-N
• XLogP: 4.20
• TPSA: 121.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.27
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-cyclopropyl-3-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxobutanamide?

The IUPAC name of (3S)-4-cyclopropyl-3-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxobutanamide (CID 78322420) is (3S)-4-cyclopropyl-3-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxobutanamide.

What is the SMILES notation for (3S)-4-cyclopropyl-3-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxobutanamide?

The canonical SMILES for (3S)-4-cyclopropyl-3-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxobutanamide is NC(=O)C(=O)[C@H](CC1CC1)NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)N[C@@H](c1cccc(F)c1)C(F)(F)F.

What is the InChIKey of (3S)-4-cyclopropyl-3-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxobutanamide?

The InChIKey is CFLLKKOFCRMYHM-WFXMLNOXSA-N. The full InChI is InChI=1S/C24H23Br2F4N3O4/c25-15-6-12(7-16(26)19(15)34)9-18(23(37)33-17(8-11-4-5-11)20(35)22(31)36)32-21(24(28,29)30)13-2-1-3-14(27)10-13/h1-3,6-7,10-11,17-18,21,32,34H,4-5,8-9H2,(H2,31,36)(H,33,37)/t17-,18-,21-/m0/s1.

What are the key properties of (3S)-4-cyclopropyl-3-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxobutanamide?

(3S)-4-cyclopropyl-3-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxobutanamide has a molecular weight of 653.27 g/mol, XLogP of 4.20, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-cyclopropyl-3-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxobutanamide is sourced from PubChem (CID 78322420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).