(E)-N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-ylbut-2-enamide

C32H47N5O4S — CID 135350803

About (E)-N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-ylbut-2-enamide

(E)-N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-ylbut-2-enamide (PubChem CID 135350803) has the molecular formula C32H47N5O4S and a molecular weight of 597.83 g/mol. Its IUPAC name is (E)-N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-ylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-ylbut-2-enamide
• PubChem CID: 135350803
• Molecular Formula: C32H47N5O4S
• Molecular Weight: 597.83 g/mol
• Exact Mass: 597.33
• IUPAC Name: (E)-N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-ylbut-2-enamide
• SMILES: CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)/C=C/CN1CCOCC1)C1CCCCC1
• InChI: InChI=1S/C32H47N5O4S/c1-4-29(38)34-26(20-31-35-25-13-12-24(22(2)3)19-28(25)42-31)32(40)36-27(23-9-6-5-7-10-23)21-33-30(39)11-8-14-37-15-17-41-18-16-37/h8,11-13,19,22-23,26-27H,4-7,9-10,14-18,20-21H2,1-3H3,(H,33,39)(H,34,38)(H,36,40)/b11-8+/t26-,27+/m0/s1
• InChIKey: UJFGLWDCOSKDAK-LXTBRXRSSA-N
• XLogP: 3.93
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.83
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-ylbut-2-enamide?

The IUPAC name of (E)-N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-ylbut-2-enamide (CID 135350803) is (E)-N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-ylbut-2-enamide.

What is the SMILES notation for (E)-N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-ylbut-2-enamide?

The canonical SMILES for (E)-N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-ylbut-2-enamide is CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)/C=C/CN1CCOCC1)C1CCCCC1.

What is the InChIKey of (E)-N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-ylbut-2-enamide?

The InChIKey is UJFGLWDCOSKDAK-LXTBRXRSSA-N. The full InChI is InChI=1S/C32H47N5O4S/c1-4-29(38)34-26(20-31-35-25-13-12-24(22(2)3)19-28(25)42-31)32(40)36-27(23-9-6-5-7-10-23)21-33-30(39)11-8-14-37-15-17-41-18-16-37/h8,11-13,19,22-23,26-27H,4-7,9-10,14-18,20-21H2,1-3H3,(H,33,39)(H,34,38)(H,36,40)/b11-8+/t26-,27+/m0/s1.

What are the key properties of (E)-N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-ylbut-2-enamide?

(E)-N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-ylbut-2-enamide has a molecular weight of 597.83 g/mol, XLogP of 3.93, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-2-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-4-morpholin-4-ylbut-2-enamide is sourced from PubChem (CID 135350803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).