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

C33H43N5O3S — CID 167016756

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

(E)-N-[(2S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-4-piperidin-1-ylbut-2-enamide (PubChem CID 167016756) has the molecular formula C33H43N5O3S and a molecular weight of 589.81 g/mol. Its IUPAC name is (E)-N-[(2S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-4-piperidin-1-ylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-4-piperidin-1-ylbut-2-enamide
• PubChem CID: 167016756
• Molecular Formula: C33H43N5O3S
• Molecular Weight: 589.81 g/mol
• Exact Mass: 589.31
• IUPAC Name: (E)-N-[(2S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-4-piperidin-1-ylbut-2-enamide
• SMILES: CCC(=O)N[C@@H](Cc1nc2ccc(CC)cc2s1)C(=O)N[C@H](CNC(=O)/C=C/CN1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C33H43N5O3S/c1-3-24-15-16-27-29(21-24)42-32(37-27)22-28(36-30(39)4-2)33(41)35-26(20-25-12-7-5-8-13-25)23-34-31(40)14-11-19-38-17-9-6-10-18-38/h5,7-8,11-16,21,26,28H,3-4,6,9-10,17-20,22-23H2,1-2H3,(H,34,40)(H,35,41)(H,36,39)/b14-11+/t26-,28-/m0/s1
• InChIKey: HRXSFKUFYIRWIK-GYEAJUJSSA-N
• XLogP: 4.18
• TPSA: 103.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.81
LogP ≤ 5	4.18
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 (E)-N-[(2S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-4-piperidin-1-ylbut-2-enamide?

The IUPAC name of (E)-N-[(2S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-4-piperidin-1-ylbut-2-enamide (CID 167016756) is (E)-N-[(2S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-4-piperidin-1-ylbut-2-enamide.

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

The canonical SMILES for (E)-N-[(2S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-4-piperidin-1-ylbut-2-enamide is CCC(=O)N[C@@H](Cc1nc2ccc(CC)cc2s1)C(=O)N[C@H](CNC(=O)/C=C/CN1CCCCC1)Cc1ccccc1.

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

The InChIKey is HRXSFKUFYIRWIK-GYEAJUJSSA-N. The full InChI is InChI=1S/C33H43N5O3S/c1-3-24-15-16-27-29(21-24)42-32(37-27)22-28(36-30(39)4-2)33(41)35-26(20-25-12-7-5-8-13-25)23-34-31(40)14-11-19-38-17-9-6-10-18-38/h5,7-8,11-16,21,26,28H,3-4,6,9-10,17-20,22-23H2,1-2H3,(H,34,40)(H,35,41)(H,36,39)/b14-11+/t26-,28-/m0/s1.

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

(E)-N-[(2S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-4-piperidin-1-ylbut-2-enamide has a molecular weight of 589.81 g/mol, XLogP of 4.18, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-4-piperidin-1-ylbut-2-enamide is sourced from PubChem (CID 167016756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).