(E)-N-[(2S)-3-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]-4-(dimethylamino)but-2-enamide

C31H47N5O3S — CID 142455081

About (E)-N-[(2S)-3-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]-4-(dimethylamino)but-2-enamide

(E)-N-[(2S)-3-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]-4-(dimethylamino)but-2-enamide (PubChem CID 142455081) has the molecular formula C31H47N5O3S and a molecular weight of 569.82 g/mol. Its IUPAC name is (E)-N-[(2S)-3-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S)-3-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 142455081
• Molecular Formula: C31H47N5O3S
• Molecular Weight: 569.82 g/mol
• Exact Mass: 569.34
• IUPAC Name: (E)-N-[(2S)-3-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]-4-(dimethylamino)but-2-enamide
• SMILES: CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)/C=C/CN(C)C)CC1CCCCC1
• InChI: InChI=1S/C31H47N5O3S/c1-6-28(37)34-26(19-30-35-25-15-14-23(21(2)3)18-27(25)40-30)31(39)33-24(17-22-11-8-7-9-12-22)20-32-29(38)13-10-16-36(4)5/h10,13-15,18,21-22,24,26H,6-9,11-12,16-17,19-20H2,1-5H3,(H,32,38)(H,33,39)(H,34,37)/b13-10+/t24-,26-/m0/s1
• InChIKey: CHQCFMLDHRDXRT-DNYIGXBPSA-N
• XLogP: 4.55
• TPSA: 103.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.82
LogP ≤ 5	4.55
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)-3-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[(2S)-3-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]-4-(dimethylamino)but-2-enamide (CID 142455081) is (E)-N-[(2S)-3-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]-4-(dimethylamino)but-2-enamide.

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

The canonical SMILES for (E)-N-[(2S)-3-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]-4-(dimethylamino)but-2-enamide is CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)/C=C/CN(C)C)CC1CCCCC1.

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

The InChIKey is CHQCFMLDHRDXRT-DNYIGXBPSA-N. The full InChI is InChI=1S/C31H47N5O3S/c1-6-28(37)34-26(19-30-35-25-15-14-23(21(2)3)18-27(25)40-30)31(39)33-24(17-22-11-8-7-9-12-22)20-32-29(38)13-10-16-36(4)5/h10,13-15,18,21-22,24,26H,6-9,11-12,16-17,19-20H2,1-5H3,(H,32,38)(H,33,39)(H,34,37)/b13-10+/t24-,26-/m0/s1.

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

(E)-N-[(2S)-3-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 569.82 g/mol, XLogP of 4.55, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-3-cyclohexyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]propyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 142455081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).