(2,2,2-trifluoroacetyl) (2S)-2-[[3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]-4-methylpentanoate

C28H31ClF3N3O5 — CID 87841933

About (2,2,2-trifluoroacetyl) (2S)-2-[[3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]-4-methylpentanoate

(2,2,2-trifluoroacetyl) (2S)-2-[[3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]-4-methylpentanoate (PubChem CID 87841933) has the molecular formula C28H31ClF3N3O5 and a molecular weight of 582.02 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-2-[[3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) (2S)-2-[[3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]-4-methylpentanoate
• PubChem CID: 87841933
• Molecular Formula: C28H31ClF3N3O5
• Molecular Weight: 582.02 g/mol
• Exact Mass: 581.19
• IUPAC Name: (2,2,2-trifluoroacetyl) (2S)-2-[[3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]-4-methylpentanoate
• SMILES: CC(C)C[C@H](NC(=O)c1cccc2c(C[C@@H](C)NC[C@@H](O)c3cccc(Cl)c3)c[nH]c12)C(=O)OC(=O)C(F)(F)F
• InChI: InChI=1S/C28H31ClF3N3O5/c1-15(2)10-22(26(38)40-27(39)28(30,31)32)35-25(37)21-9-5-8-20-18(13-34-24(20)21)11-16(3)33-14-23(36)17-6-4-7-19(29)12-17/h4-9,12-13,15-16,22-23,33-34,36H,10-11,14H2,1-3H3,(H,35,37)/t16-,22+,23-/m1/s1
• InChIKey: RXPSARHPQBRVPP-UZFJHSOTSA-N
• XLogP: 4.85
• TPSA: 120.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.02
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-[[3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]-4-methylpentanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-[[3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]-4-methylpentanoate (CID 87841933) is (2,2,2-trifluoroacetyl) (2S)-2-[[3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]-4-methylpentanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S)-2-[[3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]-4-methylpentanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-2-[[3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)c1cccc2c(C[C@@H](C)NC[C@@H](O)c3cccc(Cl)c3)c[nH]c12)C(=O)OC(=O)C(F)(F)F.

What is the InChIKey of (2,2,2-trifluoroacetyl) (2S)-2-[[3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]-4-methylpentanoate?

The InChIKey is RXPSARHPQBRVPP-UZFJHSOTSA-N. The full InChI is InChI=1S/C28H31ClF3N3O5/c1-15(2)10-22(26(38)40-27(39)28(30,31)32)35-25(37)21-9-5-8-20-18(13-34-24(20)21)11-16(3)33-14-23(36)17-6-4-7-19(29)12-17/h4-9,12-13,15-16,22-23,33-34,36H,10-11,14H2,1-3H3,(H,35,37)/t16-,22+,23-/m1/s1.

What are the key properties of (2,2,2-trifluoroacetyl) (2S)-2-[[3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]-4-methylpentanoate?

(2,2,2-trifluoroacetyl) (2S)-2-[[3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]-4-methylpentanoate has a molecular weight of 582.02 g/mol, XLogP of 4.85, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) (2S)-2-[[3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 87841933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).