(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenylhept-6-en-2-yl]hexanamide

C29H34N2O3S — CID 158106706

About (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenylhept-6-en-2-yl]hexanamide

(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenylhept-6-en-2-yl]hexanamide (PubChem CID 158106706) has the molecular formula C29H34N2O3S and a molecular weight of 490.67 g/mol. Its IUPAC name is (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenylhept-6-en-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenylhept-6-en-2-yl]hexanamide
• PubChem CID: 158106706
• Molecular Formula: C29H34N2O3S
• Molecular Weight: 490.67 g/mol
• Exact Mass: 490.23
• IUPAC Name: (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenylhept-6-en-2-yl]hexanamide
• SMILES: C=CC(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(CC)cc2s1
• InChI: InChI=1S/C29H34N2O3S/c1-4-20-12-15-26-27(17-20)35-28(31-26)19-22(18-25(33)6-3)29(34)30-23(13-14-24(32)5-2)16-21-10-8-7-9-11-21/h5,7-12,15,17,22-23H,2,4,6,13-14,16,18-19H2,1,3H3,(H,30,34)/t22-,23+/m0/s1
• InChIKey: AYPNBGXVAZTFAR-XZOQPEGZSA-N
• XLogP: 5.65
• TPSA: 76.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.67
LogP ≤ 5	5.65
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)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenylhept-6-en-2-yl]hexanamide?

The IUPAC name of (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenylhept-6-en-2-yl]hexanamide (CID 158106706) is (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenylhept-6-en-2-yl]hexanamide.

What is the SMILES notation for (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenylhept-6-en-2-yl]hexanamide?

The canonical SMILES for (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenylhept-6-en-2-yl]hexanamide is C=CC(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(CC)cc2s1.

What is the InChIKey of (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenylhept-6-en-2-yl]hexanamide?

The InChIKey is AYPNBGXVAZTFAR-XZOQPEGZSA-N. The full InChI is InChI=1S/C29H34N2O3S/c1-4-20-12-15-26-27(17-20)35-28(31-26)19-22(18-25(33)6-3)29(34)30-23(13-14-24(32)5-2)16-21-10-8-7-9-11-21/h5,7-12,15,17,22-23H,2,4,6,13-14,16,18-19H2,1,3H3,(H,30,34)/t22-,23+/m0/s1.

What are the key properties of (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenylhept-6-en-2-yl]hexanamide?

(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenylhept-6-en-2-yl]hexanamide has a molecular weight of 490.67 g/mol, XLogP of 5.65, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenylhept-6-en-2-yl]hexanamide is sourced from PubChem (CID 158106706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).