(2S)-3-methyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(3-phenylbut-2-enoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid

C26H36N4O6 — CID 67726103

About (2S)-3-methyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(3-phenylbut-2-enoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid

(2S)-3-methyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(3-phenylbut-2-enoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid (PubChem CID 67726103) has the molecular formula C26H36N4O6 and a molecular weight of 500.60 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(3-phenylbut-2-enoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-3-methyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(3-phenylbut-2-enoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
• PubChem CID: 67726103
• Molecular Formula: C26H36N4O6
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.26
• IUPAC Name: (2S)-3-methyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(3-phenylbut-2-enoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
• SMILES: CC(=CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C)c1ccccc1
• InChI: InChI=1S/C26H36N4O6/c1-15(2)22(26(35)36)29-24(33)20-12-9-13-30(20)25(34)18(5)28-23(32)17(4)27-21(31)14-16(3)19-10-7-6-8-11-19/h6-8,10-11,14-15,17-18,20,22H,9,12-13H2,1-5H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36)/t17-,18-,20-,22-/m0/s1
• InChIKey: MJIRIGHLFSMIIM-JEEBJRHZSA-N
• XLogP: 1.32
• TPSA: 144.91 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	500.60
LogP ≤ 5	1.32
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 (2S)-3-methyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(3-phenylbut-2-enoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid?

The IUPAC name of (2S)-3-methyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(3-phenylbut-2-enoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid (CID 67726103) is (2S)-3-methyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(3-phenylbut-2-enoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid.

What is the SMILES notation for (2S)-3-methyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(3-phenylbut-2-enoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid?

The canonical SMILES for (2S)-3-methyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(3-phenylbut-2-enoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid is CC(=CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C)c1ccccc1.

What is the InChIKey of (2S)-3-methyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(3-phenylbut-2-enoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid?

The InChIKey is MJIRIGHLFSMIIM-JEEBJRHZSA-N. The full InChI is InChI=1S/C26H36N4O6/c1-15(2)22(26(35)36)29-24(33)20-12-9-13-30(20)25(34)18(5)28-23(32)17(4)27-21(31)14-16(3)19-10-7-6-8-11-19/h6-8,10-11,14-15,17-18,20,22H,9,12-13H2,1-5H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36)/t17-,18-,20-,22-/m0/s1.

What are the key properties of (2S)-3-methyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(3-phenylbut-2-enoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid?

(2S)-3-methyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(3-phenylbut-2-enoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid has a molecular weight of 500.60 g/mol, XLogP of 1.32, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-methyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(3-phenylbut-2-enoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 67726103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).