5-chloro-2-[[4-fluoro-2-(fluoromethyl)butanoyl]amino]-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]benzamide

C22H27ClF2N4O5 — CID 171640148

About 5-chloro-2-[[4-fluoro-2-(fluoromethyl)butanoyl]amino]-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]benzamide

5-chloro-2-[[4-fluoro-2-(fluoromethyl)butanoyl]amino]-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]benzamide (PubChem CID 171640148) has the molecular formula C22H27ClF2N4O5 and a molecular weight of 500.93 g/mol. Its IUPAC name is 5-chloro-2-[[4-fluoro-2-(fluoromethyl)butanoyl]amino]-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 5-chloro-2-[[4-fluoro-2-(fluoromethyl)butanoyl]amino]-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]benzamide
• PubChem CID: 171640148
• Molecular Formula: C22H27ClF2N4O5
• Molecular Weight: 500.93 g/mol
• Exact Mass: 500.16
• IUPAC Name: 5-chloro-2-[[4-fluoro-2-(fluoromethyl)butanoyl]amino]-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]benzamide
• SMILES: CNC(=O)C(=O)[C@H](C[C@@H]1C[C@@H](C)NC1=O)NC(=O)c1cc(Cl)ccc1NC(=O)C(CF)CCF
• InChI: InChI=1S/C22H27ClF2N4O5/c1-11-7-13(20(32)27-11)8-17(18(30)22(34)26-2)29-21(33)15-9-14(23)3-4-16(15)28-19(31)12(10-25)5-6-24/h3-4,9,11-13,17H,5-8,10H2,1-2H3,(H,26,34)(H,27,32)(H,28,31)(H,29,33)/t11-,12?,13+,17+/m1/s1
• InChIKey: CDDWCYLZEKCTLH-ZLUPRYENSA-N
• XLogP: 1.55
• TPSA: 133.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.93
LogP ≤ 5	1.55
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 5-chloro-2-[[4-fluoro-2-(fluoromethyl)butanoyl]amino]-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]benzamide?

The IUPAC name of 5-chloro-2-[[4-fluoro-2-(fluoromethyl)butanoyl]amino]-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]benzamide (CID 171640148) is 5-chloro-2-[[4-fluoro-2-(fluoromethyl)butanoyl]amino]-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]benzamide.

What is the SMILES notation for 5-chloro-2-[[4-fluoro-2-(fluoromethyl)butanoyl]amino]-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]benzamide?

The canonical SMILES for 5-chloro-2-[[4-fluoro-2-(fluoromethyl)butanoyl]amino]-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]benzamide is CNC(=O)C(=O)[C@H](C[C@@H]1C[C@@H](C)NC1=O)NC(=O)c1cc(Cl)ccc1NC(=O)C(CF)CCF.

What is the InChIKey of 5-chloro-2-[[4-fluoro-2-(fluoromethyl)butanoyl]amino]-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]benzamide?

The InChIKey is CDDWCYLZEKCTLH-ZLUPRYENSA-N. The full InChI is InChI=1S/C22H27ClF2N4O5/c1-11-7-13(20(32)27-11)8-17(18(30)22(34)26-2)29-21(33)15-9-14(23)3-4-16(15)28-19(31)12(10-25)5-6-24/h3-4,9,11-13,17H,5-8,10H2,1-2H3,(H,26,34)(H,27,32)(H,28,31)(H,29,33)/t11-,12?,13+,17+/m1/s1.

What are the key properties of 5-chloro-2-[[4-fluoro-2-(fluoromethyl)butanoyl]amino]-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]benzamide?

5-chloro-2-[[4-fluoro-2-(fluoromethyl)butanoyl]amino]-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]benzamide has a molecular weight of 500.93 g/mol, XLogP of 1.55, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[[4-fluoro-2-(fluoromethyl)butanoyl]amino]-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]benzamide is sourced from PubChem (CID 171640148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).