(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide

C127H187N13O12S4 — CID 157423113

About (2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide

(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide (PubChem CID 157423113) has the molecular formula C127H187N13O12S4 and a molecular weight of 2216.24 g/mol. Its IUPAC name is (2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide
• PubChem CID: 157423113
• Molecular Formula: C127H187N13O12S4
• Molecular Weight: 2216.24 g/mol
• Exact Mass: 2214.33
• IUPAC Name: (2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide
• SMILES: CC(=O)C[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)C1CCCCC1.CCC(=O)C[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)C1CCCCC1.CCCC(=O)C[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)C1CCCCC1.CNC(=O)C[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)C1CCCCC1
• InChI: InChI=1S/C33H49N3O3S.C32H47N3O3S.C31H46N4O3S.C31H45N3O3S/c1-6-11-28(38)20-26(22-32-34-30-17-15-25(23(2)3)21-31(30)40-32)33(39)35-29(24-12-8-7-9-13-24)18-16-27(37)14-10-19-36(4)5;1-6-26(36)19-25(21-31-33-29-16-14-24(22(2)3)20-30(29)39-31)32(38)34-28(23-11-8-7-9-12-23)17-15-27(37)13-10-18-35(4)5;1-21(2)23-13-15-27-28(18-23)39-30(33-27)20-24(19-29(37)32-3)31(38)34-26(22-10-7-6-8-11-22)16-14-25(36)12-9-17-35(4)5;1-21(2)24-13-15-28-29(19-24)38-30(32-28)20-25(18-22(3)35)31(37)33-27(23-10-7-6-8-11-23)16-14-26(36)12-9-17-34(4)5/h10,14-15,17,21,23-24,26,29H,6-9,11-13,16,18-20,22H2,1-5H3,(H,35,39);10,13-14,16,20,22-23,25,28H,6-9,11-12,15,17-19,21H2,1-5H3,(H,34,38);9,12-13,15,18,21-22,24,26H,6-8,10-11,14,16-17,19-20H2,1-5H3,(H,32,37)(H,34,38);9,12-13,15,19,21,23,25,27H,6-8,10-11,14,16-18,20H2,1-5H3,(H,33,37)/b14-10+;13-10+;2*12-9+/t26-,29+;25-,28+;24-,26+;25-,27+/m0000/s1
• InChIKey: BPQKBVZWRASZJE-QZSOVACBSA-N
• XLogP: 24.69
• TPSA: 329.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 59
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2216.24
LogP ≤ 5	24.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide?

The IUPAC name of (2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide (CID 157423113) is (2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide.

What is the SMILES notation for (2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide?

The canonical SMILES for (2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide is CC(=O)C[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)C1CCCCC1.CCC(=O)C[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)C1CCCCC1.CCCC(=O)C[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)C1CCCCC1.CNC(=O)C[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)C1CCCCC1.

What is the InChIKey of (2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide?

The InChIKey is BPQKBVZWRASZJE-QZSOVACBSA-N. The full InChI is InChI=1S/C33H49N3O3S.C32H47N3O3S.C31H46N4O3S.C31H45N3O3S/c1-6-11-28(38)20-26(22-32-34-30-17-15-25(23(2)3)21-31(30)40-32)33(39)35-29(24-12-8-7-9-13-24)18-16-27(37)14-10-19-36(4)5;1-6-26(36)19-25(21-31-33-29-16-14-24(22(2)3)20-30(29)39-31)32(38)34-28(23-11-8-7-9-12-23)17-15-27(37)13-10-18-35(4)5;1-21(2)23-13-15-27-28(18-23)39-30(33-27)20-24(19-29(37)32-3)31(38)34-26(22-10-7-6-8-11-22)16-14-25(36)12-9-17-35(4)5;1-21(2)24-13-15-28-29(19-24)38-30(32-28)20-25(18-22(3)35)31(37)33-27(23-10-7-6-8-11-23)16-14-26(36)12-9-17-34(4)5/h10,14-15,17,21,23-24,26,29H,6-9,11-13,16,18-20,22H2,1-5H3,(H,35,39);10,13-14,16,20,22-23,25,28H,6-9,11-12,15,17-19,21H2,1-5H3,(H,34,38);9,12-13,15,18,21-22,24,26H,6-8,10-11,14,16-17,19-20H2,1-5H3,(H,32,37)(H,34,38);9,12-13,15,19,21,23,25,27H,6-8,10-11,14,16-18,20H2,1-5H3,(H,33,37)/b14-10+;13-10+;2*12-9+/t26-,29+;25-,28+;24-,26+;25-,27+/m0000/s1.

What are the key properties of (2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide?

(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide has a molecular weight of 2216.24 g/mol, XLogP of 24.69, 59 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-N'-methyl-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]butanediamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(E,1R)-1-cyclohexyl-7-(dimethylamino)-4-oxohept-5-enyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]pentanamide is sourced from PubChem (CID 157423113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).