(3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C22H25ClF3N3O6 — CID 59730879

About (3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 59730879) has the molecular formula C22H25ClF3N3O6 and a molecular weight of 519.90 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 59730879
• Molecular Formula: C22H25ClF3N3O6
• Molecular Weight: 519.90 g/mol
• Exact Mass: 519.14
• IUPAC Name: (3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)[C@H](NC(=O)c1cccc(C(F)(F)F)c1Cl)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O
• InChI: InChI=1S/C22H25ClF3N3O6/c1-11(2)18(28-19(33)13-5-3-6-14(17(13)23)22(24,25)26)21(35)29-8-4-7-15(29)20(34)27-12(10-30)9-16(31)32/h3,5-6,10-12,15,18H,4,7-9H2,1-2H3,(H,27,34)(H,28,33)(H,31,32)/t12-,15-,18-/m0/s1
• InChIKey: QRHQOQZFNPWUSO-QITLCBANSA-N
• XLogP: 2.26
• TPSA: 132.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.90
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 59730879) is (3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)c1cccc(C(F)(F)F)c1Cl)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O.

What is the InChIKey of (3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is QRHQOQZFNPWUSO-QITLCBANSA-N. The full InChI is InChI=1S/C22H25ClF3N3O6/c1-11(2)18(28-19(33)13-5-3-6-14(17(13)23)22(24,25)26)21(35)29-8-4-7-15(29)20(34)27-12(10-30)9-16(31)32/h3,5-6,10-12,15,18H,4,7-9H2,1-2H3,(H,27,34)(H,28,33)(H,31,32)/t12-,15-,18-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 519.90 g/mol, XLogP of 2.26, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59730879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).