(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[4-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C35H59N3O8S — CID 130365504

About (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[4-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[4-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 130365504) has the molecular formula C35H59N3O8S and a molecular weight of 681.94 g/mol. Its IUPAC name is (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[4-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[4-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 130365504
• Molecular Formula: C35H59N3O8S
• Molecular Weight: 681.94 g/mol
• Exact Mass: 681.40
• IUPAC Name: (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[4-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• SMILES: CNC(C(=O)NC(C(=O)N(C)C(/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccc(OCCOCCOCCOCCS)cc1
• InChI: InChI=1S/C35H59N3O8S/c1-24(2)28(23-25(3)33(41)42)38(10)32(40)30(34(4,5)6)37-31(39)29(36-9)35(7,8)26-11-13-27(14-12-26)46-20-19-44-16-15-43-17-18-45-21-22-47/h11-14,23-24,28-30,36,47H,15-22H2,1-10H3,(H,37,39)(H,41,42)/b25-23+
• InChIKey: QMBVLXRPYWPZTK-WJTDDFOZSA-N
• XLogP: 3.96
• TPSA: 135.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.94
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[4-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[4-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 130365504) is (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[4-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[4-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[4-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CNC(C(=O)NC(C(=O)N(C)C(/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccc(OCCOCCOCCOCCS)cc1.

What is the InChIKey of (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[4-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is QMBVLXRPYWPZTK-WJTDDFOZSA-N. The full InChI is InChI=1S/C35H59N3O8S/c1-24(2)28(23-25(3)33(41)42)38(10)32(40)30(34(4,5)6)37-31(39)29(36-9)35(7,8)26-11-13-27(14-12-26)46-20-19-44-16-15-43-17-18-45-21-22-47/h11-14,23-24,28-30,36,47H,15-22H2,1-10H3,(H,37,39)(H,41,42)/b25-23+.

What are the key properties of (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[4-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[4-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 681.94 g/mol, XLogP of 3.96, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[4-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 130365504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).