(2S)-N-[(1R)-1-cyclohexyl-5-[(dimethylamino)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide

C30H43N3O3S — CID 161129664

About (2S)-N-[(1R)-1-cyclohexyl-5-[(dimethylamino)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide

(2S)-N-[(1R)-1-cyclohexyl-5-[(dimethylamino)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide (PubChem CID 161129664) has the molecular formula C30H43N3O3S and a molecular weight of 525.76 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-cyclohexyl-5-[(dimethylamino)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1R)-1-cyclohexyl-5-[(dimethylamino)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide
• PubChem CID: 161129664
• Molecular Formula: C30H43N3O3S
• Molecular Weight: 525.76 g/mol
• Exact Mass: 525.30
• IUPAC Name: (2S)-N-[(1R)-1-cyclohexyl-5-[(dimethylamino)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide
• SMILES: C=C(CN(C)C)C(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(CC)cc2s1)C1CCCCC1
• InChI: InChI=1S/C30H43N3O3S/c1-6-22-12-13-26-28(17-22)37-29(31-26)18-24(16-21(3)34)30(36)32-25(23-10-8-7-9-11-23)14-15-27(35)20(2)19-33(4)5/h12-13,17,23-25H,2,6-11,14-16,18-19H2,1,3-5H3,(H,32,36)/t24-,25+/m0/s1
• InChIKey: MDUKZJIOTZXMDB-LOSJGSFVSA-N
• XLogP: 5.53
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.76
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
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 (2S)-N-[(1R)-1-cyclohexyl-5-[(dimethylamino)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide?

The IUPAC name of (2S)-N-[(1R)-1-cyclohexyl-5-[(dimethylamino)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide (CID 161129664) is (2S)-N-[(1R)-1-cyclohexyl-5-[(dimethylamino)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide.

What is the SMILES notation for (2S)-N-[(1R)-1-cyclohexyl-5-[(dimethylamino)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide?

The canonical SMILES for (2S)-N-[(1R)-1-cyclohexyl-5-[(dimethylamino)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide is C=C(CN(C)C)C(=O)CC[C@@H](NC(=O)[C@@H](CC(C)=O)Cc1nc2ccc(CC)cc2s1)C1CCCCC1.

What is the InChIKey of (2S)-N-[(1R)-1-cyclohexyl-5-[(dimethylamino)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide?

The InChIKey is MDUKZJIOTZXMDB-LOSJGSFVSA-N. The full InChI is InChI=1S/C30H43N3O3S/c1-6-22-12-13-26-28(17-22)37-29(31-26)18-24(16-21(3)34)30(36)32-25(23-10-8-7-9-11-23)14-15-27(35)20(2)19-33(4)5/h12-13,17,23-25H,2,6-11,14-16,18-19H2,1,3-5H3,(H,32,36)/t24-,25+/m0/s1.

What are the key properties of (2S)-N-[(1R)-1-cyclohexyl-5-[(dimethylamino)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide?

(2S)-N-[(1R)-1-cyclohexyl-5-[(dimethylamino)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide has a molecular weight of 525.76 g/mol, XLogP of 5.53, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1R)-1-cyclohexyl-5-[(dimethylamino)methyl]-4-oxohex-5-enyl]-2-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]-4-oxopentanamide is sourced from PubChem (CID 161129664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).