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

C30H36N2O3S — CID 158106707

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

(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenylhept-6-en-2-yl]heptanamide (PubChem CID 158106707) has the molecular formula C30H36N2O3S and a molecular weight of 504.70 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]heptanamide.

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]heptanamide
• PubChem CID: 158106707
• Molecular Formula: C30H36N2O3S
• Molecular Weight: 504.70 g/mol
• Exact Mass: 504.24
• IUPAC Name: (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenylhept-6-en-2-yl]heptanamide
• SMILES: C=CC(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(CC)cc2s1
• InChI: InChI=1S/C30H36N2O3S/c1-4-10-26(34)19-23(20-29-32-27-16-13-21(5-2)18-28(27)36-29)30(35)31-24(14-15-25(33)6-3)17-22-11-8-7-9-12-22/h6-9,11-13,16,18,23-24H,3-5,10,14-15,17,19-20H2,1-2H3,(H,31,35)/t23-,24+/m0/s1
• InChIKey: VERVQCBQJIPSLQ-BJKOFHAPSA-N
• XLogP: 6.04
• TPSA: 76.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.70
LogP ≤ 5	6.04
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]heptanamide?

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]heptanamide (CID 158106707) is (2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenylhept-6-en-2-yl]heptanamide.

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]heptanamide?

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]heptanamide is C=CC(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CCC)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]heptanamide?

The InChIKey is VERVQCBQJIPSLQ-BJKOFHAPSA-N. The full InChI is InChI=1S/C30H36N2O3S/c1-4-10-26(34)19-23(20-29-32-27-16-13-21(5-2)18-28(27)36-29)30(35)31-24(14-15-25(33)6-3)17-22-11-8-7-9-12-22/h6-9,11-13,16,18,23-24H,3-5,10,14-15,17,19-20H2,1-2H3,(H,31,35)/t23-,24+/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]heptanamide?

(2S)-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxo-N-[(2R)-5-oxo-1-phenylhept-6-en-2-yl]heptanamide has a molecular weight of 504.70 g/mol, XLogP of 6.04, 15 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]heptanamide is sourced from PubChem (CID 158106707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).