(2R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-methyl-2-(2-oxo-2-quinolin-2-ylethyl)pentanamide

C33H37N3O5 — CID 165065279

About (2R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-methyl-2-(2-oxo-2-quinolin-2-ylethyl)pentanamide

(2R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-methyl-2-(2-oxo-2-quinolin-2-ylethyl)pentanamide (PubChem CID 165065279) has the molecular formula C33H37N3O5 and a molecular weight of 555.68 g/mol. Its IUPAC name is (2R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-methyl-2-(2-oxo-2-quinolin-2-ylethyl)pentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-methyl-2-(2-oxo-2-quinolin-2-ylethyl)pentanamide
• PubChem CID: 165065279
• Molecular Formula: C33H37N3O5
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.27
• IUPAC Name: (2R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-methyl-2-(2-oxo-2-quinolin-2-ylethyl)pentanamide
• SMILES: CC(C)C[C@H](CC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](C[C@@H]1CCCC1=O)C(=O)C(=O)NCc1ccccc1
• InChI: InChI=1S/C33H37N3O5/c1-21(2)17-25(19-30(38)27-16-15-23-11-6-7-13-26(23)35-27)32(40)36-28(18-24-12-8-14-29(24)37)31(39)33(41)34-20-22-9-4-3-5-10-22/h3-7,9-11,13,15-16,21,24-25,28H,8,12,14,17-20H2,1-2H3,(H,34,41)(H,36,40)/t24-,25+,28-/m0/s1
• InChIKey: RVXLEGSXNVPBAO-OARDWFSCSA-N
• XLogP: 4.60
• TPSA: 122.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
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 (2R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-methyl-2-(2-oxo-2-quinolin-2-ylethyl)pentanamide?

The IUPAC name of (2R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-methyl-2-(2-oxo-2-quinolin-2-ylethyl)pentanamide (CID 165065279) is (2R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-methyl-2-(2-oxo-2-quinolin-2-ylethyl)pentanamide.

What is the SMILES notation for (2R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-methyl-2-(2-oxo-2-quinolin-2-ylethyl)pentanamide?

The canonical SMILES for (2R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-methyl-2-(2-oxo-2-quinolin-2-ylethyl)pentanamide is CC(C)C[C@H](CC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](C[C@@H]1CCCC1=O)C(=O)C(=O)NCc1ccccc1.

What is the InChIKey of (2R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-methyl-2-(2-oxo-2-quinolin-2-ylethyl)pentanamide?

The InChIKey is RVXLEGSXNVPBAO-OARDWFSCSA-N. The full InChI is InChI=1S/C33H37N3O5/c1-21(2)17-25(19-30(38)27-16-15-23-11-6-7-13-26(23)35-27)32(40)36-28(18-24-12-8-14-29(24)37)31(39)33(41)34-20-22-9-4-3-5-10-22/h3-7,9-11,13,15-16,21,24-25,28H,8,12,14,17-20H2,1-2H3,(H,34,41)(H,36,40)/t24-,25+,28-/m0/s1.

What are the key properties of (2R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-methyl-2-(2-oxo-2-quinolin-2-ylethyl)pentanamide?

(2R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-methyl-2-(2-oxo-2-quinolin-2-ylethyl)pentanamide has a molecular weight of 555.68 g/mol, XLogP of 4.60, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-methyl-2-(2-oxo-2-quinolin-2-ylethyl)pentanamide is sourced from PubChem (CID 165065279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).