ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R,4S)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C30H47N3O4S — CID 147059592

About ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R,4S)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R,4S)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 147059592) has the molecular formula C30H47N3O4S and a molecular weight of 545.79 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R,4S)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R,4S)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
• PubChem CID: 147059592
• Molecular Formula: C30H47N3O4S
• Molecular Weight: 545.79 g/mol
• Exact Mass: 545.33
• IUPAC Name: ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R,4S)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
• SMILES: CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(NC(=O)[C@@H]1N(C)[C@@H](c2ccccc2)SC1(C)C)C(C)(C)C
• InChI: InChI=1S/C30H47N3O4S/c1-12-37-28(36)20(4)18-22(19(2)3)32(10)26(35)23(29(5,6)7)31-25(34)24-30(8,9)38-27(33(24)11)21-16-14-13-15-17-21/h13-19,22-24,27H,12H2,1-11H3,(H,31,34)/b20-18+/t22-,23?,24+,27-/m1/s1
• InChIKey: BCXJYVDEXHTFHV-OMYYYGPFSA-N
• XLogP: 5.03
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.79
LogP ≤ 5	5.03
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 ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R,4S)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The IUPAC name of ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R,4S)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 147059592) is ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R,4S)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

What is the SMILES notation for ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R,4S)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The canonical SMILES for ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R,4S)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)C(NC(=O)[C@@H]1N(C)[C@@H](c2ccccc2)SC1(C)C)C(C)(C)C.

What is the InChIKey of ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R,4S)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The InChIKey is BCXJYVDEXHTFHV-OMYYYGPFSA-N. The full InChI is InChI=1S/C30H47N3O4S/c1-12-37-28(36)20(4)18-22(19(2)3)32(10)26(35)23(29(5,6)7)31-25(34)24-30(8,9)38-27(33(24)11)21-16-14-13-15-17-21/h13-19,22-24,27H,12H2,1-11H3,(H,31,34)/b20-18+/t22-,23?,24+,27-/m1/s1.

What are the key properties of ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R,4S)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R,4S)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 545.79 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4S)-4-[[3,3-dimethyl-2-[[(2R,4S)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 147059592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).