(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide

C131H187N13O20S8 — CID 157112579

About (2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide

(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide (PubChem CID 157112579) has the molecular formula C131H187N13O20S8 and a molecular weight of 2520.54 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide
• PubChem CID: 157112579
• Molecular Formula: C131H187N13O20S8
• Molecular Weight: 2520.54 g/mol
• Exact Mass: 2518.18
• IUPAC Name: (2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide
• SMILES: C=C(CN1CCS(=O)(=O)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(CC)cc2s1)C1CCCCC1.C=C(CN1CCS(=O)(=O)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(CC)cc2s1)C1CCCCC1.C=C(CN1CCS(=O)(=O)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(CC)cc2s1)C1CCCCC1.C=C(CN1CCS(=O)(=O)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(CC)cc2s1)C1CCCCC1
• InChI: InChI=1S/C34H49N3O5S2.C33H47N3O5S2.C32H46N4O5S2.C32H45N3O5S2/c1-4-9-28(38)21-27(22-33-35-30-13-12-25(5-2)20-32(30)43-33)34(40)36-29(26-10-7-6-8-11-26)14-15-31(39)24(3)23-37-16-18-44(41,42)19-17-37;1-4-24-11-12-29-31(19-24)42-32(34-29)21-26(20-27(37)5-2)33(39)35-28(25-9-7-6-8-10-25)13-14-30(38)23(3)22-36-15-17-43(40,41)18-16-36;1-4-23-10-11-27-29(18-23)42-31(34-27)20-25(19-30(38)33-3)32(39)35-26(24-8-6-5-7-9-24)12-13-28(37)22(2)21-36-14-16-43(40,41)17-15-36;1-4-24-10-11-28-30(19-24)41-31(33-28)20-26(18-23(3)36)32(38)34-27(25-8-6-5-7-9-25)12-13-29(37)22(2)21-35-14-16-42(39,40)17-15-35/h12-13,20,26-27,29H,3-11,14-19,21-23H2,1-2H3,(H,36,40);11-12,19,25-26,28H,3-10,13-18,20-22H2,1-2H3,(H,35,39);10-11,18,24-26H,2,4-9,12-17,19-21H2,1,3H3,(H,33,38)(H,35,39);10-11,19,25-27H,2,4-9,12-18,20-21H2,1,3H3,(H,34,38)/t27-,29+;26-,28+;25-,26+;26-,27+/m0000/s1
• InChIKey: AHAIDHPUEQYSSK-WOGRBLBKSA-N
• XLogP: 19.12
• TPSA: 466.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 59
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2520.54
LogP ≤ 5	19.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide?

The IUPAC name of (2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide (CID 157112579) is (2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide.

What is the SMILES notation for (2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide?

The canonical SMILES for (2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide is C=C(CN1CCS(=O)(=O)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(CC)cc2s1)C1CCCCC1.C=C(CN1CCS(=O)(=O)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(CC)cc2s1)C1CCCCC1.C=C(CN1CCS(=O)(=O)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(CC)cc2s1)C1CCCCC1.C=C(CN1CCS(=O)(=O)CC1)C(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(CC)cc2s1)C1CCCCC1.

What is the InChIKey of (2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide?

The InChIKey is AHAIDHPUEQYSSK-WOGRBLBKSA-N. The full InChI is InChI=1S/C34H49N3O5S2.C33H47N3O5S2.C32H46N4O5S2.C32H45N3O5S2/c1-4-9-28(38)21-27(22-33-35-30-13-12-25(5-2)20-32(30)43-33)34(40)36-29(26-10-7-6-8-11-26)14-15-31(39)24(3)23-37-16-18-44(41,42)19-17-37;1-4-24-11-12-29-31(19-24)42-32(34-29)21-26(20-27(37)5-2)33(39)35-28(25-9-7-6-8-10-25)13-14-30(38)23(3)22-36-15-17-43(40,41)18-16-36;1-4-23-10-11-27-29(18-23)42-31(34-27)20-25(19-30(38)33-3)32(39)35-26(24-8-6-5-7-9-24)12-13-28(37)22(2)21-36-14-16-43(40,41)17-15-36;1-4-24-10-11-28-30(19-24)41-31(33-28)20-26(18-23(3)36)32(38)34-27(25-8-6-5-7-9-25)12-13-29(37)22(2)21-35-14-16-42(39,40)17-15-35/h12-13,20,26-27,29H,3-11,14-19,21-23H2,1-2H3,(H,36,40);11-12,19,25-26,28H,3-10,13-18,20-22H2,1-2H3,(H,35,39);10-11,18,24-26H,2,4-9,12-17,19-21H2,1,3H3,(H,33,38)(H,35,39);10-11,19,25-27H,2,4-9,12-18,20-21H2,1,3H3,(H,34,38)/t27-,29+;26-,28+;25-,26+;26-,27+/m0000/s1.

What are the key properties of (2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide?

(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide has a molecular weight of 2520.54 g/mol, XLogP of 19.12, 59 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(1R)-1-cyclohexyl-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide is sourced from PubChem (CID 157112579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).