5-cyano-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[(3-fluorobenzoyl)amino]benzamide

C27H26FN5O5 — CID 174715632

About 5-cyano-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[(3-fluorobenzoyl)amino]benzamide

5-cyano-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[(3-fluorobenzoyl)amino]benzamide (PubChem CID 174715632) has the molecular formula C27H26FN5O5 and a molecular weight of 519.53 g/mol. Its IUPAC name is 5-cyano-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[(3-fluorobenzoyl)amino]benzamide.

Molecular Properties

• Compound Name: 5-cyano-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[(3-fluorobenzoyl)amino]benzamide
• PubChem CID: 174715632
• Molecular Formula: C27H26FN5O5
• Molecular Weight: 519.53 g/mol
• Exact Mass: 519.19
• IUPAC Name: 5-cyano-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[(3-fluorobenzoyl)amino]benzamide
• SMILES: C[C@@H]1C[C@@H](CC(NC(=O)c2cc(C#N)ccc2NC(=O)c2cccc(F)c2)C(=O)C(=O)NC2CC2)C(=O)N1
• InChI: InChI=1S/C27H26FN5O5/c1-14-9-17(25(36)30-14)12-22(23(34)27(38)31-19-6-7-19)33-26(37)20-10-15(13-29)5-8-21(20)32-24(35)16-3-2-4-18(28)11-16/h2-5,8,10-11,14,17,19,22H,6-7,9,12H2,1H3,(H,30,36)(H,31,38)(H,32,35)(H,33,37)/t14-,17+,22?/m1/s1
• InChIKey: UHMHJUSPYGTFRU-PXNBKEBRSA-N
• XLogP: 1.81
• TPSA: 157.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.53
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[(3-fluorobenzoyl)amino]benzamide?

The IUPAC name of 5-cyano-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[(3-fluorobenzoyl)amino]benzamide (CID 174715632) is 5-cyano-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[(3-fluorobenzoyl)amino]benzamide.

What is the SMILES notation for 5-cyano-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[(3-fluorobenzoyl)amino]benzamide?

The canonical SMILES for 5-cyano-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[(3-fluorobenzoyl)amino]benzamide is C[C@@H]1C[C@@H](CC(NC(=O)c2cc(C#N)ccc2NC(=O)c2cccc(F)c2)C(=O)C(=O)NC2CC2)C(=O)N1.

What is the InChIKey of 5-cyano-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[(3-fluorobenzoyl)amino]benzamide?

The InChIKey is UHMHJUSPYGTFRU-PXNBKEBRSA-N. The full InChI is InChI=1S/C27H26FN5O5/c1-14-9-17(25(36)30-14)12-22(23(34)27(38)31-19-6-7-19)33-26(37)20-10-15(13-29)5-8-21(20)32-24(35)16-3-2-4-18(28)11-16/h2-5,8,10-11,14,17,19,22H,6-7,9,12H2,1H3,(H,30,36)(H,31,38)(H,32,35)(H,33,37)/t14-,17+,22?/m1/s1.

What are the key properties of 5-cyano-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[(3-fluorobenzoyl)amino]benzamide?

5-cyano-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[(3-fluorobenzoyl)amino]benzamide has a molecular weight of 519.53 g/mol, XLogP of 1.81, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-N-[4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[(3-fluorobenzoyl)amino]benzamide is sourced from PubChem (CID 174715632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).