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

C35H35N3O5 — CID 165030007

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

(2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-(1H-indol-2-yl)-4-oxobutanamide (PubChem CID 165030007) has the molecular formula C35H35N3O5 and a molecular weight of 577.68 g/mol. Its IUPAC name is (2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-(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-(1H-indol-2-yl)-4-oxobutanamide
• PubChem CID: 165030007
• Molecular Formula: C35H35N3O5
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.26
• IUPAC Name: (2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-(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)c1cc2ccccc2[nH]1)Cc1ccccc1
• InChI: InChI=1S/C35H35N3O5/c39-31-17-9-15-26(31)20-30(33(41)35(43)36-22-24-12-5-2-6-13-24)38-34(42)27(18-23-10-3-1-4-11-23)21-32(40)29-19-25-14-7-8-16-28(25)37-29/h1-8,10-14,16,19,26-27,30,37H,9,15,17-18,20-22H2,(H,36,43)(H,38,42)/t26-,27+,30-/m0/s1
• InChIKey: MMRQAIJLTYVMOD-DURBRWELSA-N
• XLogP: 4.73
• TPSA: 125.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	4.73
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-(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-(1H-indol-2-yl)-4-oxobutanamide (CID 165030007) is (2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-(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-(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-(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)c1cc2ccccc2[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-(1H-indol-2-yl)-4-oxobutanamide?

The InChIKey is MMRQAIJLTYVMOD-DURBRWELSA-N. The full InChI is InChI=1S/C35H35N3O5/c39-31-17-9-15-26(31)20-30(33(41)35(43)36-22-24-12-5-2-6-13-24)38-34(42)27(18-23-10-3-1-4-11-23)21-32(40)29-19-25-14-7-8-16-28(25)37-29/h1-8,10-14,16,19,26-27,30,37H,9,15,17-18,20-22H2,(H,36,43)(H,38,42)/t26-,27+,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-(1H-indol-2-yl)-4-oxobutanamide?

(2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-(1H-indol-2-yl)-4-oxobutanamide has a molecular weight of 577.68 g/mol, XLogP of 4.73, 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-(1H-indol-2-yl)-4-oxobutanamide is sourced from PubChem (CID 165030007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).