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

C35H34N2O5S — CID 164957305

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

(2R)-4-(1-benzothiophen-2-yl)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-oxobutanamide (PubChem CID 164957305) has the molecular formula C35H34N2O5S and a molecular weight of 594.73 g/mol. Its IUPAC name is (2R)-4-(1-benzothiophen-2-yl)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R)-4-(1-benzothiophen-2-yl)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-oxobutanamide
• PubChem CID: 164957305
• Molecular Formula: C35H34N2O5S
• Molecular Weight: 594.73 g/mol
• Exact Mass: 594.22
• IUPAC Name: (2R)-4-(1-benzothiophen-2-yl)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-oxobutanamide
• SMILES: O=C(NCc1ccccc1)C(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2ccccc2s1)Cc1ccccc1
• InChI: InChI=1S/C35H34N2O5S/c38-29-16-9-15-25(29)19-28(33(40)35(42)36-22-24-12-5-2-6-13-24)37-34(41)27(18-23-10-3-1-4-11-23)20-30(39)32-21-26-14-7-8-17-31(26)43-32/h1-8,10-14,17,21,25,27-28H,9,15-16,18-20,22H2,(H,36,42)(H,37,41)/t25-,27+,28-/m0/s1
• InChIKey: BITBJOHJTOXJGK-ITHJLQSDSA-N
• XLogP: 5.46
• TPSA: 109.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.73
LogP ≤ 5	5.46
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)-4-(1-benzothiophen-2-yl)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-oxobutanamide?

The IUPAC name of (2R)-4-(1-benzothiophen-2-yl)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-oxobutanamide (CID 164957305) is (2R)-4-(1-benzothiophen-2-yl)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-oxobutanamide.

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

The canonical SMILES for (2R)-4-(1-benzothiophen-2-yl)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-oxobutanamide is O=C(NCc1ccccc1)C(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2ccccc2s1)Cc1ccccc1.

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

The InChIKey is BITBJOHJTOXJGK-ITHJLQSDSA-N. The full InChI is InChI=1S/C35H34N2O5S/c38-29-16-9-15-25(29)19-28(33(40)35(42)36-22-24-12-5-2-6-13-24)37-34(41)27(18-23-10-3-1-4-11-23)20-30(39)32-21-26-14-7-8-17-31(26)43-32/h1-8,10-14,17,21,25,27-28H,9,15-16,18-20,22H2,(H,36,42)(H,37,41)/t25-,27+,28-/m0/s1.

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

(2R)-4-(1-benzothiophen-2-yl)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-oxobutanamide has a molecular weight of 594.73 g/mol, XLogP of 5.46, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-(1-benzothiophen-2-yl)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-oxobutanamide is sourced from PubChem (CID 164957305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).