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

C28H43N3O4S — CID 90928807

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

(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S,4R)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 90928807) has the molecular formula C28H43N3O4S and a molecular weight of 517.74 g/mol. Its IUPAC name is (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S,4R)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S,4R)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 90928807
• Molecular Formula: C28H43N3O4S
• Molecular Weight: 517.74 g/mol
• Exact Mass: 517.30
• IUPAC Name: (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S,4R)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• SMILES: CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1N(C)[C@H](c2ccccc2)SC1(C)C)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C28H43N3O4S/c1-17(2)20(16-18(3)26(34)35)30(9)24(33)21(27(4,5)6)29-23(32)22-28(7,8)36-25(31(22)10)19-14-12-11-13-15-19/h11-17,20-22,25H,1-10H3,(H,29,32)(H,34,35)/t20-,21-,22-,25+/m1/s1
• InChIKey: WRUGBWTUUNHBSS-XAISMOLKSA-N
• XLogP: 4.56
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.74
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S,4R)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S,4R)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 90928807) is (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S,4R)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

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

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

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

The InChIKey is WRUGBWTUUNHBSS-XAISMOLKSA-N. The full InChI is InChI=1S/C28H43N3O4S/c1-17(2)20(16-18(3)26(34)35)30(9)24(33)21(27(4,5)6)29-23(32)22-28(7,8)36-25(31(22)10)19-14-12-11-13-15-19/h11-17,20-22,25H,1-10H3,(H,29,32)(H,34,35)/t20-,21-,22-,25+/m1/s1.

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

(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S,4R)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 517.74 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S,4R)-3,5,5-trimethyl-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 90928807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).