(2R)-2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-methylpentanamide

C31H40N2O6 — CID 165098126

About (2R)-2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-methylpentanamide

(2R)-2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-methylpentanamide (PubChem CID 165098126) has the molecular formula C31H40N2O6 and a molecular weight of 536.67 g/mol. Its IUPAC name is (2R)-2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-methylpentanamide
• PubChem CID: 165098126
• Molecular Formula: C31H40N2O6
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.29
• IUPAC Name: (2R)-2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-methylpentanamide
• SMILES: CC(C)C[C@H](CC(=O)c1cc2ccccc2o1)C(=O)N[C@@H](C[C@@H]1CCCC1=O)C(=O)C(=O)NC1CCCCC1
• InChI: InChI=1S/C31H40N2O6/c1-19(2)15-22(17-26(35)28-18-21-9-6-7-14-27(21)39-28)30(37)33-24(16-20-10-8-13-25(20)34)29(36)31(38)32-23-11-4-3-5-12-23/h6-7,9,14,18-20,22-24H,3-5,8,10-13,15-17H2,1-2H3,(H,32,38)(H,33,37)/t20-,22+,24-/m0/s1
• InChIKey: XVYZDKXONFFZBS-FJIJXJHWSA-N
• XLogP: 4.93
• TPSA: 122.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	4.93
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)-2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-methylpentanamide?

The IUPAC name of (2R)-2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-methylpentanamide (CID 165098126) is (2R)-2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2R)-2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2R)-2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-methylpentanamide is CC(C)C[C@H](CC(=O)c1cc2ccccc2o1)C(=O)N[C@@H](C[C@@H]1CCCC1=O)C(=O)C(=O)NC1CCCCC1.

What is the InChIKey of (2R)-2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-methylpentanamide?

The InChIKey is XVYZDKXONFFZBS-FJIJXJHWSA-N. The full InChI is InChI=1S/C31H40N2O6/c1-19(2)15-22(17-26(35)28-18-21-9-6-7-14-27(21)39-28)30(37)33-24(16-20-10-8-13-25(20)34)29(36)31(38)32-23-11-4-3-5-12-23/h6-7,9,14,18-20,22-24H,3-5,8,10-13,15-17H2,1-2H3,(H,32,38)(H,33,37)/t20-,22+,24-/m0/s1.

What are the key properties of (2R)-2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-methylpentanamide?

(2R)-2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-methylpentanamide has a molecular weight of 536.67 g/mol, XLogP of 4.93, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 165098126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).