IQGYAEMXOIUPSE-NLKHACGTSA-N

C₂₆H₂₆ClF₃N₄O₅ — CID 58685711

About IQGYAEMXOIUPSE-NLKHACGTSA-N

IQGYAEMXOIUPSE-NLKHACGTSA-N (PubChem CID 58685711) has the molecular formula C₂₆H₂₆ClF₃N₄O₅ and a molecular weight of 566.96 g/mol. Its IUPAC name is 3-chloro-N-[(1S)-3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: IQGYAEMXOIUPSE-NLKHACGTSA-N
• PubChem CID: 58685711
• Molecular Formula: C₂₆H₂₆ClF₃N₄O₅
• Molecular Weight: 566.96 g/mol
• Exact Mass: 566.15
• IUPAC Name: 3-chloro-N-[(1S)-3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: CC(C)[C@@H](NC(=O)C[C@H](NC(=O)c1ncc(C(F)(F)F)cc1Cl)c1ccccc1)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C
• InChI: InChI=1S/C26H26ClF3N4O5/c1-12(2)20(22(36)19-13(3)23(37)34-24(19)38)33-18(35)10-17(14-7-5-4-6-8-14)32-25(39)21-16(27)9-15(11-31-21)26(28,29)30/h4-9,11-13,17,19-20H,10H2,1-3H3,(H,32,39)(H,33,35)(H,34,37,38)/t13-,17-,19+,20+/m0/s1
• InChIKey: IQGYAEMXOIUPSE-NLKHACGTSA-N
• XLogP: 3.23
• TPSA: 134.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.96
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of IQGYAEMXOIUPSE-NLKHACGTSA-N?

The IUPAC name of IQGYAEMXOIUPSE-NLKHACGTSA-N (CID 58685711) is 3-chloro-N-[(1S)-3-[[(2R)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for IQGYAEMXOIUPSE-NLKHACGTSA-N?

The canonical SMILES for IQGYAEMXOIUPSE-NLKHACGTSA-N is CC(C)[C@@H](NC(=O)C[C@H](NC(=O)c1ncc(C(F)(F)F)cc1Cl)c1ccccc1)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C.

What is the InChIKey of IQGYAEMXOIUPSE-NLKHACGTSA-N?

The InChIKey is IQGYAEMXOIUPSE-NLKHACGTSA-N. The full InChI is InChI=1S/C26H26ClF3N4O5/c1-12(2)20(22(36)19-13(3)23(37)34-24(19)38)33-18(35)10-17(14-7-5-4-6-8-14)32-25(39)21-16(27)9-15(11-31-21)26(28,29)30/h4-9,11-13,17,19-20H,10H2,1-3H3,(H,32,39)(H,33,35)(H,34,37,38)/t13-,17-,19+,20+/m0/s1.

What are the key properties of IQGYAEMXOIUPSE-NLKHACGTSA-N?

IQGYAEMXOIUPSE-NLKHACGTSA-N has a molecular weight of 566.96 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for IQGYAEMXOIUPSE-NLKHACGTSA-N is sourced from PubChem (CID 58685711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58685711 — identifiers, structure, computed properties (public domain)

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