(2R)-2-[[(E)-4-[[2-[[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid

C36H49N5O11 — CID 155038797

About (2R)-2-[[(E)-4-[[2-[[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid

(2R)-2-[[(E)-4-[[2-[[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid (PubChem CID 155038797) has the molecular formula C36H49N5O11 and a molecular weight of 727.81 g/mol. Its IUPAC name is (2R)-2-[[(E)-4-[[2-[[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(E)-4-[[2-[[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid
• PubChem CID: 155038797
• Molecular Formula: C36H49N5O11
• Molecular Weight: 727.81 g/mol
• Exact Mass: 727.34
• IUPAC Name: (2R)-2-[[(E)-4-[[2-[[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]phenyl]-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)N[C@H](CCC(=O)O)C(=O)O)C(C)(C)C)C(C)(C)c1ccc(OC(=O)CCN2C(=O)C=CC2=O)cc1
• InChI: InChI=1S/C36H49N5O11/c1-21(31(47)38-24(34(50)51)13-16-27(44)45)17-19-40(8)33(49)30(35(2,3)4)39-32(48)29(37-7)36(5,6)22-9-11-23(12-10-22)52-28(46)18-20-41-25(42)14-15-26(41)43/h9-12,14-15,17,24,29-30,37H,13,16,18-20H2,1-8H3,(H,38,47)(H,39,48)(H,44,45)(H,50,51)/b21-17+/t24-,29?,30?/m1/s1
• InChIKey: MNDAIUSXMWOOCD-DPHRDHGTSA-N
• XLogP: 1.14
• TPSA: 228.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	727.81
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E)-4-[[2-[[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid?

The IUPAC name of (2R)-2-[[(E)-4-[[2-[[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid (CID 155038797) is (2R)-2-[[(E)-4-[[2-[[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid.

What is the SMILES notation for (2R)-2-[[(E)-4-[[2-[[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid?

The canonical SMILES for (2R)-2-[[(E)-4-[[2-[[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]phenyl]-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)N[C@H](CCC(=O)O)C(=O)O)C(C)(C)C)C(C)(C)c1ccc(OC(=O)CCN2C(=O)C=CC2=O)cc1.

What is the InChIKey of (2R)-2-[[(E)-4-[[2-[[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid?

The InChIKey is MNDAIUSXMWOOCD-DPHRDHGTSA-N. The full InChI is InChI=1S/C36H49N5O11/c1-21(31(47)38-24(34(50)51)13-16-27(44)45)17-19-40(8)33(49)30(35(2,3)4)39-32(48)29(37-7)36(5,6)22-9-11-23(12-10-22)52-28(46)18-20-41-25(42)14-15-26(41)43/h9-12,14-15,17,24,29-30,37H,13,16,18-20H2,1-8H3,(H,38,47)(H,39,48)(H,44,45)(H,50,51)/b21-17+/t24-,29?,30?/m1/s1.

What are the key properties of (2R)-2-[[(E)-4-[[2-[[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid?

(2R)-2-[[(E)-4-[[2-[[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid has a molecular weight of 727.81 g/mol, XLogP of 1.14, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(E)-4-[[2-[[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid is sourced from PubChem (CID 155038797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).