(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide

C119H131N13O12S4 — CID 157200000

About (2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide

(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide (PubChem CID 157200000) has the molecular formula C119H131N13O12S4 and a molecular weight of 2063.70 g/mol. Its IUPAC name is (2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide
• PubChem CID: 157200000
• Molecular Formula: C119H131N13O12S4
• Molecular Weight: 2063.70 g/mol
• Exact Mass: 2061.89
• IUPAC Name: (2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide
• SMILES: C=C(C#N)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(CC)cc2s1.C=C(C#N)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(CC)cc2s1.C=C(C#N)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(CC)cc2s1.C=C(C#N)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(CC)cc2s1
• InChI: InChI=1S/C31H35N3O3S.C30H33N3O3S.C29H32N4O3S.C29H31N3O3S/c1-4-9-26(35)18-24(19-30-34-27-14-12-22(5-2)17-29(27)38-30)31(37)33-25(13-15-28(36)21(3)20-32)16-23-10-7-6-8-11-23;1-4-21-11-13-26-28(16-21)37-29(33-26)18-23(17-25(34)5-2)30(36)32-24(12-14-27(35)20(3)19-31)15-22-9-7-6-8-10-22;1-4-20-10-12-24-26(15-20)37-28(33-24)17-22(16-27(35)31-3)29(36)32-23(11-13-25(34)19(2)18-30)14-21-8-6-5-7-9-21;1-4-21-10-12-25-27(16-21)36-28(32-25)17-23(14-20(3)33)29(35)31-24(11-13-26(34)19(2)18-30)15-22-8-6-5-7-9-22/h6-8,10-12,14,17,24-25H,3-5,9,13,15-16,18-19H2,1-2H3,(H,33,37);6-11,13,16,23-24H,3-5,12,14-15,17-18H2,1-2H3,(H,32,36);5-10,12,15,22-23H,2,4,11,13-14,16-17H2,1,3H3,(H,31,35)(H,32,36);5-10,12,16,23-24H,2,4,11,13-15,17H2,1,3H3,(H,31,35)/t24-,25+;23-,24+;22-,23+;23-,24+/m0000/s1
• InChIKey: AQROAUNILTYYMA-IPRNDOLZSA-N
• XLogP: 20.94
• TPSA: 411.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 55
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2063.70
LogP ≤ 5	20.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide?

The IUPAC name of (2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide (CID 157200000) is (2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide.

What is the SMILES notation for (2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide?

The canonical SMILES for (2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide is C=C(C#N)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(CC)cc2s1.C=C(C#N)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(CC)cc2s1.C=C(C#N)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(CC)cc2s1.C=C(C#N)C(=O)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(CC)cc2s1.

What is the InChIKey of (2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide?

The InChIKey is AQROAUNILTYYMA-IPRNDOLZSA-N. The full InChI is InChI=1S/C31H35N3O3S.C30H33N3O3S.C29H32N4O3S.C29H31N3O3S/c1-4-9-26(35)18-24(19-30-34-27-14-12-22(5-2)17-29(27)38-30)31(37)33-25(13-15-28(36)21(3)20-32)16-23-10-7-6-8-11-23;1-4-21-11-13-26-28(16-21)37-29(33-26)18-23(17-25(34)5-2)30(36)32-24(12-14-27(35)20(3)19-31)15-22-9-7-6-8-10-22;1-4-20-10-12-24-26(15-20)37-28(33-24)17-22(16-27(35)31-3)29(36)32-23(11-13-25(34)19(2)18-30)14-21-8-6-5-7-9-21;1-4-21-10-12-25-27(16-21)36-28(32-25)17-23(14-20(3)33)29(35)31-24(11-13-26(34)19(2)18-30)15-22-8-6-5-7-9-22/h6-8,10-12,14,17,24-25H,3-5,9,13,15-16,18-19H2,1-2H3,(H,33,37);6-11,13,16,23-24H,3-5,12,14-15,17-18H2,1-2H3,(H,32,36);5-10,12,15,22-23H,2,4,11,13-14,16-17H2,1,3H3,(H,31,35)(H,32,36);5-10,12,16,23-24H,2,4,11,13-15,17H2,1,3H3,(H,31,35)/t24-,25+;23-,24+;22-,23+;23-,24+/m0000/s1.

What are the key properties of (2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide?

(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide has a molecular weight of 2063.70 g/mol, XLogP of 20.94, 55 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(2R)-6-cyano-5-oxo-1-phenylhept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide is sourced from PubChem (CID 157200000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).