(2R)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-[(3,4-difluorophenyl)methyl]-4-(1H-indol-2-yl)-4-oxobutanamide

C34H37F2N3O5 — CID 165044298

About (2R)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-[(3,4-difluorophenyl)methyl]-4-(1H-indol-2-yl)-4-oxobutanamide

(2R)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-[(3,4-difluorophenyl)methyl]-4-(1H-indol-2-yl)-4-oxobutanamide (PubChem CID 165044298) has the molecular formula C34H37F2N3O5 and a molecular weight of 605.68 g/mol. Its IUPAC name is (2R)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-[(3,4-difluorophenyl)methyl]-4-(1H-indol-2-yl)-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-[(3,4-difluorophenyl)methyl]-4-(1H-indol-2-yl)-4-oxobutanamide
• PubChem CID: 165044298
• Molecular Formula: C34H37F2N3O5
• Molecular Weight: 605.68 g/mol
• Exact Mass: 605.27
• IUPAC Name: (2R)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-[(3,4-difluorophenyl)methyl]-4-(1H-indol-2-yl)-4-oxobutanamide
• SMILES: O=C(NC1CCCCC1)C(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2ccccc2[nH]1)Cc1ccc(F)c(F)c1
• InChI: InChI=1S/C34H37F2N3O5/c35-25-14-13-20(16-26(25)36)15-23(19-31(41)28-17-21-7-4-5-11-27(21)38-28)33(43)39-29(18-22-8-6-12-30(22)40)32(42)34(44)37-24-9-2-1-3-10-24/h4-5,7,11,13-14,16-17,22-24,29,38H,1-3,6,8-10,12,15,18-19H2,(H,37,44)(H,39,43)/t22-,23+,29-/m0/s1
• InChIKey: OQFZPKUBVGDBPW-CTWZREHQSA-N
• XLogP: 5.14
• TPSA: 125.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.68
LogP ≤ 5	5.14
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)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-[(3,4-difluorophenyl)methyl]-4-(1H-indol-2-yl)-4-oxobutanamide?

The IUPAC name of (2R)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-[(3,4-difluorophenyl)methyl]-4-(1H-indol-2-yl)-4-oxobutanamide (CID 165044298) is (2R)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-[(3,4-difluorophenyl)methyl]-4-(1H-indol-2-yl)-4-oxobutanamide.

What is the SMILES notation for (2R)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-[(3,4-difluorophenyl)methyl]-4-(1H-indol-2-yl)-4-oxobutanamide?

The canonical SMILES for (2R)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-[(3,4-difluorophenyl)methyl]-4-(1H-indol-2-yl)-4-oxobutanamide is O=C(NC1CCCCC1)C(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2ccccc2[nH]1)Cc1ccc(F)c(F)c1.

What is the InChIKey of (2R)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-[(3,4-difluorophenyl)methyl]-4-(1H-indol-2-yl)-4-oxobutanamide?

The InChIKey is OQFZPKUBVGDBPW-CTWZREHQSA-N. The full InChI is InChI=1S/C34H37F2N3O5/c35-25-14-13-20(16-26(25)36)15-23(19-31(41)28-17-21-7-4-5-11-27(21)38-28)33(43)39-29(18-22-8-6-12-30(22)40)32(42)34(44)37-24-9-2-1-3-10-24/h4-5,7,11,13-14,16-17,22-24,29,38H,1-3,6,8-10,12,15,18-19H2,(H,37,44)(H,39,43)/t22-,23+,29-/m0/s1.

What are the key properties of (2R)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-[(3,4-difluorophenyl)methyl]-4-(1H-indol-2-yl)-4-oxobutanamide?

(2R)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-[(3,4-difluorophenyl)methyl]-4-(1H-indol-2-yl)-4-oxobutanamide has a molecular weight of 605.68 g/mol, XLogP of 5.14, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-4-(cyclohexylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-[(3,4-difluorophenyl)methyl]-4-(1H-indol-2-yl)-4-oxobutanamide is sourced from PubChem (CID 165044298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).