(2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-(5-fluoro-1H-indol-2-yl)-4-oxobutanamide

C35H34FN3O5 — CID 165101539

About (2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-(5-fluoro-1H-indol-2-yl)-4-oxobutanamide

(2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-(5-fluoro-1H-indol-2-yl)-4-oxobutanamide (PubChem CID 165101539) has the molecular formula C35H34FN3O5 and a molecular weight of 595.67 g/mol. Its IUPAC name is (2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-(5-fluoro-1H-indol-2-yl)-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-(5-fluoro-1H-indol-2-yl)-4-oxobutanamide
• PubChem CID: 165101539
• Molecular Formula: C35H34FN3O5
• Molecular Weight: 595.67 g/mol
• Exact Mass: 595.25
• IUPAC Name: (2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-(5-fluoro-1H-indol-2-yl)-4-oxobutanamide
• SMILES: O=C(NCc1ccccc1)C(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2cc(F)ccc2[nH]1)Cc1ccccc1
• InChI: InChI=1S/C35H34FN3O5/c36-27-14-15-28-25(17-27)19-29(38-28)32(41)20-26(16-22-8-3-1-4-9-22)34(43)39-30(18-24-12-7-13-31(24)40)33(42)35(44)37-21-23-10-5-2-6-11-23/h1-6,8-11,14-15,17,19,24,26,30,38H,7,12-13,16,18,20-21H2,(H,37,44)(H,39,43)/t24-,26+,30-/m0/s1
• InChIKey: YKHWJWTXHMDYMK-KIBIPHAFSA-N
• XLogP: 4.87
• TPSA: 125.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.67
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
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 (2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-(5-fluoro-1H-indol-2-yl)-4-oxobutanamide?

The IUPAC name of (2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-(5-fluoro-1H-indol-2-yl)-4-oxobutanamide (CID 165101539) is (2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-(5-fluoro-1H-indol-2-yl)-4-oxobutanamide.

What is the SMILES notation for (2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-(5-fluoro-1H-indol-2-yl)-4-oxobutanamide?

The canonical SMILES for (2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-(5-fluoro-1H-indol-2-yl)-4-oxobutanamide is O=C(NCc1ccccc1)C(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2cc(F)ccc2[nH]1)Cc1ccccc1.

What is the InChIKey of (2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-(5-fluoro-1H-indol-2-yl)-4-oxobutanamide?

The InChIKey is YKHWJWTXHMDYMK-KIBIPHAFSA-N. The full InChI is InChI=1S/C35H34FN3O5/c36-27-14-15-28-25(17-27)19-29(38-28)32(41)20-26(16-22-8-3-1-4-9-22)34(43)39-30(18-24-12-7-13-31(24)40)33(42)35(44)37-21-23-10-5-2-6-11-23/h1-6,8-11,14-15,17,19,24,26,30,38H,7,12-13,16,18,20-21H2,(H,37,44)(H,39,43)/t24-,26+,30-/m0/s1.

What are the key properties of (2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-(5-fluoro-1H-indol-2-yl)-4-oxobutanamide?

(2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-(5-fluoro-1H-indol-2-yl)-4-oxobutanamide has a molecular weight of 595.67 g/mol, XLogP of 4.87, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-(5-fluoro-1H-indol-2-yl)-4-oxobutanamide is sourced from PubChem (CID 165101539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).