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

C135H195N13O20S8 — CID 158077618

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

(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide (PubChem CID 158077618) has the molecular formula C135H195N13O20S8 and a molecular weight of 2576.65 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide
• PubChem CID: 158077618
• Molecular Formula: C135H195N13O20S8
• Molecular Weight: 2576.65 g/mol
• Exact Mass: 2574.24
• IUPAC Name: (2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide
• SMILES: C=C(CN1CCS(=O)(=O)CC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(CC)cc2s1.C=C(CN1CCS(=O)(=O)CC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(CC)cc2s1.C=C(CN1CCS(=O)(=O)CC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(CC)cc2s1.C=C(CN1CCS(=O)(=O)CC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(CC)cc2s1
• InChI: InChI=1S/C35H51N3O5S2.C34H49N3O5S2.C33H48N4O5S2.C33H47N3O5S2/c1-4-9-30(39)22-28(23-34-37-31-14-12-26(5-2)21-33(31)44-34)35(41)36-29(20-27-10-7-6-8-11-27)13-15-32(40)25(3)24-38-16-18-45(42,43)19-17-38;1-4-25-11-13-30-32(20-25)43-33(36-30)22-27(21-29(38)5-2)34(40)35-28(19-26-9-7-6-8-10-26)12-14-31(39)24(3)23-37-15-17-44(41,42)18-16-37;1-4-24-10-12-28-30(19-24)43-32(36-28)21-26(20-31(39)34-3)33(40)35-27(18-25-8-6-5-7-9-25)11-13-29(38)23(2)22-37-14-16-44(41,42)17-15-37;1-4-25-10-12-29-31(20-25)42-32(35-29)21-27(18-24(3)37)33(39)34-28(19-26-8-6-5-7-9-26)11-13-30(38)23(2)22-36-14-16-43(40,41)17-15-36/h12,14,21,27-29H,3-11,13,15-20,22-24H2,1-2H3,(H,36,41);11,13,20,26-28H,3-10,12,14-19,21-23H2,1-2H3,(H,35,40);10,12,19,25-27H,2,4-9,11,13-18,20-22H2,1,3H3,(H,34,39)(H,35,40);10,12,20,26-28H,2,4-9,11,13-19,21-22H2,1,3H3,(H,34,39)/t28-,29+;27-,28+;26-,27+;27-,28+/m0000/s1
• InChIKey: FMOHHVYGKVYBFF-ONCNMZTLSA-N
• XLogP: 20.68
• TPSA: 466.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 63
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2576.65
LogP ≤ 5	20.68
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-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide?

The IUPAC name of (2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide (CID 158077618) is (2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide.

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

The canonical SMILES for (2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide is C=C(CN1CCS(=O)(=O)CC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)CC)Cc1nc2ccc(CC)cc2s1.C=C(CN1CCS(=O)(=O)CC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)CCC)Cc1nc2ccc(CC)cc2s1.C=C(CN1CCS(=O)(=O)CC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)NC)Cc1nc2ccc(CC)cc2s1.C=C(CN1CCS(=O)(=O)CC1)C(=O)CC[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(CC)cc2s1.

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

The InChIKey is FMOHHVYGKVYBFF-ONCNMZTLSA-N. The full InChI is InChI=1S/C35H51N3O5S2.C34H49N3O5S2.C33H48N4O5S2.C33H47N3O5S2/c1-4-9-30(39)22-28(23-34-37-31-14-12-26(5-2)21-33(31)44-34)35(41)36-29(20-27-10-7-6-8-11-27)13-15-32(40)25(3)24-38-16-18-45(42,43)19-17-38;1-4-25-11-13-30-32(20-25)43-33(36-30)22-27(21-29(38)5-2)34(40)35-28(19-26-9-7-6-8-10-26)12-14-31(39)24(3)23-37-15-17-44(41,42)18-16-37;1-4-24-10-12-28-30(19-24)43-32(36-28)21-26(20-31(39)34-3)33(40)35-27(18-25-8-6-5-7-9-25)11-13-29(38)23(2)22-37-14-16-44(41,42)17-15-37;1-4-25-10-12-29-31(20-25)42-32(35-29)21-27(18-24(3)37)33(39)34-28(19-26-8-6-5-7-9-26)11-13-30(38)23(2)22-36-14-16-43(40,41)17-15-36/h12,14,21,27-29H,3-11,13,15-20,22-24H2,1-2H3,(H,36,41);11,13,20,26-28H,3-10,12,14-19,21-23H2,1-2H3,(H,35,40);10,12,19,25-27H,2,4-9,11,13-18,20-22H2,1,3H3,(H,34,39)(H,35,40);10,12,20,26-28H,2,4-9,11,13-19,21-22H2,1,3H3,(H,34,39)/t28-,29+;27-,28+;26-,27+;27-,28+/m0000/s1.

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

(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide has a molecular weight of 2576.65 g/mol, XLogP of 20.68, 63 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-N'-methylbutanediamide;(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxoheptanamide;(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxohexanamide;(2S)-N-[(2R)-1-cyclohexyl-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-oxohept-6-en-2-yl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide is sourced from PubChem (CID 158077618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).