2-[[(E)-4-[[2-[[3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid

C29H43BrN4O7 — CID 154937974

About 2-[[(E)-4-[[2-[[3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid

2-[[(E)-4-[[2-[[3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid (PubChem CID 154937974) has the molecular formula C29H43BrN4O7 and a molecular weight of 639.59 g/mol. Its IUPAC name is 2-[[(E)-4-[[2-[[3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[(E)-4-[[2-[[3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid
• PubChem CID: 154937974
• Molecular Formula: C29H43BrN4O7
• Molecular Weight: 639.59 g/mol
• Exact Mass: 638.23
• IUPAC Name: 2-[[(E)-4-[[2-[[3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid
• SMILES: CNC(C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)NC(CCC(=O)O)C(=O)O)C(C)(C)C)C(C)(C)c1cccc(Br)c1
• InChI: InChI=1S/C29H43BrN4O7/c1-17(24(37)32-20(27(40)41)12-13-21(35)36)14-15-34(8)26(39)23(28(2,3)4)33-25(38)22(31-7)29(5,6)18-10-9-11-19(30)16-18/h9-11,14,16,20,22-23,31H,12-13,15H2,1-8H3,(H,32,37)(H,33,38)(H,35,36)(H,40,41)/b17-14+
• InChIKey: NBLZXOCMWRADTE-SAPNQHFASA-N
• XLogP: 2.68
• TPSA: 165.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.59
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-4-[[2-[[3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[(E)-4-[[2-[[3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid (CID 154937974) is 2-[[(E)-4-[[2-[[3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[(E)-4-[[2-[[3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[(E)-4-[[2-[[3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid is CNC(C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)NC(CCC(=O)O)C(=O)O)C(C)(C)C)C(C)(C)c1cccc(Br)c1.

What is the InChIKey of 2-[[(E)-4-[[2-[[3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid?

The InChIKey is NBLZXOCMWRADTE-SAPNQHFASA-N. The full InChI is InChI=1S/C29H43BrN4O7/c1-17(24(37)32-20(27(40)41)12-13-21(35)36)14-15-34(8)26(39)23(28(2,3)4)33-25(38)22(31-7)29(5,6)18-10-9-11-19(30)16-18/h9-11,14,16,20,22-23,31H,12-13,15H2,1-8H3,(H,32,37)(H,33,38)(H,35,36)(H,40,41)/b17-14+.

What are the key properties of 2-[[(E)-4-[[2-[[3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid?

2-[[(E)-4-[[2-[[3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid has a molecular weight of 639.59 g/mol, XLogP of 2.68, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-4-[[2-[[3-(3-bromophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid is sourced from PubChem (CID 154937974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).