(E)-4-[[2-[[3-[4-(aminomethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane

C28H48N4O4 — CID 145131275

About (E)-4-[[2-[[3-[4-(aminomethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane

(E)-4-[[2-[[3-[4-(aminomethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane (PubChem CID 145131275) has the molecular formula C28H48N4O4 and a molecular weight of 504.72 g/mol. Its IUPAC name is (E)-4-[[2-[[3-[4-(aminomethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane.

Molecular Properties

• Compound Name: (E)-4-[[2-[[3-[4-(aminomethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
• PubChem CID: 145131275
• Molecular Formula: C28H48N4O4
• Molecular Weight: 504.72 g/mol
• Exact Mass: 504.37
• IUPAC Name: (E)-4-[[2-[[3-[4-(aminomethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
• SMILES: CCC.CNC(C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C)C(C)(C)c1ccc(CN)cc1
• InChI: InChI=1S/C25H40N4O4.C3H8/c1-16(23(32)33)13-14-29(8)22(31)20(24(2,3)4)28-21(30)19(27-7)25(5,6)18-11-9-17(15-26)10-12-18;1-3-2/h9-13,19-20,27H,14-15,26H2,1-8H3,(H,28,30)(H,32,33);3H2,1-2H3/b16-13+
• InChIKey: FUVDMCYFNLTJFD-ZUQRMPMESA-N
• XLogP: 3.45
• TPSA: 124.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.72
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
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 (E)-4-[[2-[[3-[4-(aminomethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane?

The IUPAC name of (E)-4-[[2-[[3-[4-(aminomethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane (CID 145131275) is (E)-4-[[2-[[3-[4-(aminomethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane.

What is the SMILES notation for (E)-4-[[2-[[3-[4-(aminomethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane?

The canonical SMILES for (E)-4-[[2-[[3-[4-(aminomethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane is CCC.CNC(C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C)C(C)(C)c1ccc(CN)cc1.

What is the InChIKey of (E)-4-[[2-[[3-[4-(aminomethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane?

The InChIKey is FUVDMCYFNLTJFD-ZUQRMPMESA-N. The full InChI is InChI=1S/C25H40N4O4.C3H8/c1-16(23(32)33)13-14-29(8)22(31)20(24(2,3)4)28-21(30)19(27-7)25(5,6)18-11-9-17(15-26)10-12-18;1-3-2/h9-13,19-20,27H,14-15,26H2,1-8H3,(H,28,30)(H,32,33);3H2,1-2H3/b16-13+;.

What are the key properties of (E)-4-[[2-[[3-[4-(aminomethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane?

(E)-4-[[2-[[3-[4-(aminomethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane has a molecular weight of 504.72 g/mol, XLogP of 3.45, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[[2-[[3-[4-(aminomethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane is sourced from PubChem (CID 145131275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).