(2S)-N-[(1S)-2-amino-1-cyclohexylethyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-4-piperidin-4-ylbutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

C70H104F3N7O11S2 — CID 159572710

About (2S)-N-[(1S)-2-amino-1-cyclohexylethyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-4-piperidin-4-ylbutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

(2S)-N-[(1S)-2-amino-1-cyclohexylethyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-4-piperidin-4-ylbutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 159572710) has the molecular formula C70H104F3N7O11S2 and a molecular weight of 1340.77 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-amino-1-cyclohexylethyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-4-piperidin-4-ylbutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-2-amino-1-cyclohexylethyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-4-piperidin-4-ylbutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 159572710
• Molecular Formula: C70H104F3N7O11S2
• Molecular Weight: 1340.77 g/mol
• Exact Mass: 1339.72
• IUPAC Name: (2S)-N-[(1S)-2-amino-1-cyclohexylethyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-4-piperidin-4-ylbutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.CCC(=O)C[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CCC(=O)C1CCNCC1)C1CCCCC1.CCC(=O)C[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CN)C1CCCCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H47N3O3S.C25H37N3O2S.C11H19NO4.C2HF3O2/c1-4-26(36)18-25(20-31-34-28-11-10-24(21(2)3)19-30(28)39-31)32(38)35-27(22-8-6-5-7-9-22)12-13-29(37)23-14-16-33-17-15-23;1-4-20(29)12-19(25(30)28-22(15-26)17-8-6-5-7-9-17)14-24-27-21-11-10-18(16(2)3)13-23(21)31-24;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14;3-2(4,5)1(6)7/h10-11,19,21-23,25,27,33H,4-9,12-18,20H2,1-3H3,(H,35,38);10-11,13,16-17,19,22H,4-9,12,14-15,26H2,1-3H3,(H,28,30);8H,4-7H2,1-3H3,(H,13,14);(H,6,7)/t25-,27+;19-,22+;;/m00../s1
• InChIKey: OCFQVRQTHIQWSD-NGKGDECKSA-N
• XLogP: 13.68
• TPSA: 277.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1340.77
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-amino-1-cyclohexylethyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-4-piperidin-4-ylbutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-N-[(1S)-2-amino-1-cyclohexylethyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-4-piperidin-4-ylbutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 159572710) is (2S)-N-[(1S)-2-amino-1-cyclohexylethyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-4-piperidin-4-ylbutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-N-[(1S)-2-amino-1-cyclohexylethyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-4-piperidin-4-ylbutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-N-[(1S)-2-amino-1-cyclohexylethyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-4-piperidin-4-ylbutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.CCC(=O)C[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CCC(=O)C1CCNCC1)C1CCCCC1.CCC(=O)C[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CN)C1CCCCC1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-N-[(1S)-2-amino-1-cyclohexylethyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-4-piperidin-4-ylbutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is OCFQVRQTHIQWSD-NGKGDECKSA-N. The full InChI is InChI=1S/C32H47N3O3S.C25H37N3O2S.C11H19NO4.C2HF3O2/c1-4-26(36)18-25(20-31-34-28-11-10-24(21(2)3)19-30(28)39-31)32(38)35-27(22-8-6-5-7-9-22)12-13-29(37)23-14-16-33-17-15-23;1-4-20(29)12-19(25(30)28-22(15-26)17-8-6-5-7-9-17)14-24-27-21-11-10-18(16(2)3)13-23(21)31-24;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14;3-2(4,5)1(6)7/h10-11,19,21-23,25,27,33H,4-9,12-18,20H2,1-3H3,(H,35,38);10-11,13,16-17,19,22H,4-9,12,14-15,26H2,1-3H3,(H,28,30);8H,4-7H2,1-3H3,(H,13,14);(H,6,7)/t25-,27+;19-,22+;;/m00../s1.

What are the key properties of (2S)-N-[(1S)-2-amino-1-cyclohexylethyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-4-piperidin-4-ylbutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?

(2S)-N-[(1S)-2-amino-1-cyclohexylethyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-4-piperidin-4-ylbutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1340.77 g/mol, XLogP of 13.68, 24 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-2-amino-1-cyclohexylethyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;(2S)-N-[(1R)-1-cyclohexyl-4-oxo-4-piperidin-4-ylbutyl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159572710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).