(5S)-5-cyclohexyl-2-[(3,3-difluoroazetidin-1-yl)methyl]-5-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]pent-2-enamide

C31H43F2N5O3S — CID 140925318

About (5S)-5-cyclohexyl-2-[(3,3-difluoroazetidin-1-yl)methyl]-5-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]pent-2-enamide

(5S)-5-cyclohexyl-2-[(3,3-difluoroazetidin-1-yl)methyl]-5-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]pent-2-enamide (PubChem CID 140925318) has the molecular formula C31H43F2N5O3S and a molecular weight of 603.78 g/mol. Its IUPAC name is (5S)-5-cyclohexyl-2-[(3,3-difluoroazetidin-1-yl)methyl]-5-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]pent-2-enamide.

Molecular Properties

• Compound Name: (5S)-5-cyclohexyl-2-[(3,3-difluoroazetidin-1-yl)methyl]-5-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]pent-2-enamide
• PubChem CID: 140925318
• Molecular Formula: C31H43F2N5O3S
• Molecular Weight: 603.78 g/mol
• Exact Mass: 603.31
• IUPAC Name: (5S)-5-cyclohexyl-2-[(3,3-difluoroazetidin-1-yl)methyl]-5-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]pent-2-enamide
• SMILES: CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@@H](CC=C(CN1CC(F)(F)C1)C(N)=O)C1CCCCC1
• InChI: InChI=1S/C31H43F2N5O3S/c1-4-27(39)35-25(15-28-36-24-13-10-21(19(2)3)14-26(24)42-28)30(41)37-23(20-8-6-5-7-9-20)12-11-22(29(34)40)16-38-17-31(32,33)18-38/h10-11,13-14,19-20,23,25H,4-9,12,15-18H2,1-3H3,(H2,34,40)(H,35,39)(H,37,41)/t23-,25-/m0/s1
• InChIKey: ADBVKWZEOYQADF-ZCYQVOJMSA-N
• XLogP: 4.67
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.78
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-cyclohexyl-2-[(3,3-difluoroazetidin-1-yl)methyl]-5-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]pent-2-enamide?

The IUPAC name of (5S)-5-cyclohexyl-2-[(3,3-difluoroazetidin-1-yl)methyl]-5-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]pent-2-enamide (CID 140925318) is (5S)-5-cyclohexyl-2-[(3,3-difluoroazetidin-1-yl)methyl]-5-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]pent-2-enamide.

What is the SMILES notation for (5S)-5-cyclohexyl-2-[(3,3-difluoroazetidin-1-yl)methyl]-5-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]pent-2-enamide?

The canonical SMILES for (5S)-5-cyclohexyl-2-[(3,3-difluoroazetidin-1-yl)methyl]-5-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]pent-2-enamide is CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@@H](CC=C(CN1CC(F)(F)C1)C(N)=O)C1CCCCC1.

What is the InChIKey of (5S)-5-cyclohexyl-2-[(3,3-difluoroazetidin-1-yl)methyl]-5-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]pent-2-enamide?

The InChIKey is ADBVKWZEOYQADF-ZCYQVOJMSA-N. The full InChI is InChI=1S/C31H43F2N5O3S/c1-4-27(39)35-25(15-28-36-24-13-10-21(19(2)3)14-26(24)42-28)30(41)37-23(20-8-6-5-7-9-20)12-11-22(29(34)40)16-38-17-31(32,33)18-38/h10-11,13-14,19-20,23,25H,4-9,12,15-18H2,1-3H3,(H2,34,40)(H,35,39)(H,37,41)/t23-,25-/m0/s1.

What are the key properties of (5S)-5-cyclohexyl-2-[(3,3-difluoroazetidin-1-yl)methyl]-5-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]pent-2-enamide?

(5S)-5-cyclohexyl-2-[(3,3-difluoroazetidin-1-yl)methyl]-5-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]pent-2-enamide has a molecular weight of 603.78 g/mol, XLogP of 4.67, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-cyclohexyl-2-[(3,3-difluoroazetidin-1-yl)methyl]-5-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]pent-2-enamide is sourced from PubChem (CID 140925318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).