methyl (E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoate

C25H39N3O4 — CID 142877289

About methyl (E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoate

methyl (E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoate (PubChem CID 142877289) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is methyl (E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoate
• PubChem CID: 142877289
• Molecular Formula: C25H39N3O4
• Molecular Weight: 445.60 g/mol
• Exact Mass: 445.29
• IUPAC Name: methyl (E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoate
• SMILES: CN[C@H](C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)OC)C(C)(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C25H39N3O4/c1-17(23(31)32-9)15-16-28(8)22(30)20(24(2,3)4)27-21(29)19(26-7)25(5,6)18-13-11-10-12-14-18/h10-15,19-20,26H,16H2,1-9H3,(H,27,29)/b17-15+/t19-,20?/m1/s1
• InChIKey: WHWSRYOKHHLSFY-DMUBQERZSA-N
• XLogP: 2.66
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.60
LogP ≤ 5	2.66
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 methyl (E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoate?

The IUPAC name of methyl (E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoate (CID 142877289) is methyl (E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoate.

What is the SMILES notation for methyl (E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoate?

The canonical SMILES for methyl (E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoate is CN[C@H](C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)OC)C(C)(C)C)C(C)(C)c1ccccc1.

What is the InChIKey of methyl (E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoate?

The InChIKey is WHWSRYOKHHLSFY-DMUBQERZSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-17(23(31)32-9)15-16-28(8)22(30)20(24(2,3)4)27-21(29)19(26-7)25(5,6)18-13-11-10-12-14-18/h10-15,19-20,26H,16H2,1-9H3,(H,27,29)/b17-15+/t19-,20?/m1/s1.

What are the key properties of methyl (E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoate?

methyl (E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoate has a molecular weight of 445.60 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoate is sourced from PubChem (CID 142877289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).