(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide

C26H34N2O3S — CID 157484843

About (2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide

(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide (PubChem CID 157484843) has the molecular formula C26H34N2O3S and a molecular weight of 454.64 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide
• PubChem CID: 157484843
• Molecular Formula: C26H34N2O3S
• Molecular Weight: 454.64 g/mol
• Exact Mass: 454.23
• IUPAC Name: (2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide
• SMILES: C=CC(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(CC)cc2s1)C1CCCC1
• InChI: InChI=1S/C26H34N2O3S/c1-4-18-10-12-23-24(15-18)32-25(27-23)16-20(14-17(3)29)26(31)28-22(13-11-21(30)5-2)19-8-6-7-9-19/h5,10,12,15,19-20,22H,2,4,6-9,11,13-14,16H2,1,3H3,(H,28,31)/t20-,22+/m0/s1
• InChIKey: IOVZXWZAJDQSNB-RBBKRZOGSA-N
• XLogP: 5.21
• TPSA: 76.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.64
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide?

The IUPAC name of (2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide (CID 157484843) is (2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide.

What is the SMILES notation for (2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide?

The canonical SMILES for (2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide is C=CC(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(CC)cc2s1)C1CCCC1.

What is the InChIKey of (2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide?

The InChIKey is IOVZXWZAJDQSNB-RBBKRZOGSA-N. The full InChI is InChI=1S/C26H34N2O3S/c1-4-18-10-12-23-24(15-18)32-25(27-23)16-20(14-17(3)29)26(31)28-22(13-11-21(30)5-2)19-8-6-7-9-19/h5,10,12,15,19-20,22H,2,4,6-9,11,13-14,16H2,1,3H3,(H,28,31)/t20-,22+/m0/s1.

What are the key properties of (2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide?

(2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide has a molecular weight of 454.64 g/mol, XLogP of 5.21, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1R)-1-cyclopentyl-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide is sourced from PubChem (CID 157484843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).