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

C28H47N3O4 — CID 142877288

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

methyl (E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoate;propane (PubChem CID 142877288) has the molecular formula C28H47N3O4 and a molecular weight of 489.70 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;propane.

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;propane
• PubChem CID: 142877288
• Molecular Formula: C28H47N3O4
• Molecular Weight: 489.70 g/mol
• Exact Mass: 489.36
• IUPAC Name: methyl (E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoate;propane
• SMILES: CCC.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.C3H8/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;1-3-2/h10-15,19-20,26H,16H2,1-9H3,(H,27,29);3H2,1-2H3/b17-15+;/t19-,20?;/m1./s1
• InChIKey: DITYNQDMFSCWLX-HWIJBKGTSA-N
• XLogP: 4.08
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.70
LogP ≤ 5	4.08
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;propane?

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;propane (CID 142877288) is methyl (E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoate;propane.

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;propane?

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;propane is CCC.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;propane?

The InChIKey is DITYNQDMFSCWLX-HWIJBKGTSA-N. The full InChI is InChI=1S/C25H39N3O4.C3H8/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;1-3-2/h10-15,19-20,26H,16H2,1-9H3,(H,27,29);3H2,1-2H3/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;propane?

methyl (E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoate;propane has a molecular weight of 489.70 g/mol, XLogP of 4.08, 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;propane is sourced from PubChem (CID 142877288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).