(Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-(2-phenylethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C30H36N2O9 — CID 175673964

About (Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-(2-phenylethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-(2-phenylethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 175673964) has the molecular formula C30H36N2O9 and a molecular weight of 568.62 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-(2-phenylethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-(2-phenylethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 175673964
• Molecular Formula: C30H36N2O9
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.24
• IUPAC Name: (Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-(2-phenylethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: C[C@H](N[C@@H](CCc1ccccc1)C(=O)OCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C26H32N2O5.C4H4O4/c1-19(24(29)28-17-8-13-23(28)25(30)31)27-22(15-14-20-9-4-2-5-10-20)26(32)33-18-16-21-11-6-3-7-12-21;5-3(6)1-2-4(7)8/h2-7,9-12,19,22-23,27H,8,13-18H2,1H3,(H,30,31);1-2H,(H,5,6)(H,7,8)/b;2-1-/t19-,22-,23-;/m0./s1
• InChIKey: CWPQPSMCLBHUEF-OPLAGBMGSA-N
• XLogP: 2.54
• TPSA: 170.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-(2-phenylethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-(2-phenylethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 175673964) is (Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-(2-phenylethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-(2-phenylethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-(2-phenylethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](N[C@@H](CCc1ccccc1)C(=O)OCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O.O=C(O)/C=C\C(=O)O.

What is the InChIKey of (Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-(2-phenylethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is CWPQPSMCLBHUEF-OPLAGBMGSA-N. The full InChI is InChI=1S/C26H32N2O5.C4H4O4/c1-19(24(29)28-17-8-13-23(28)25(30)31)27-22(15-14-20-9-4-2-5-10-20)26(32)33-18-16-21-11-6-3-7-12-21;5-3(6)1-2-4(7)8/h2-7,9-12,19,22-23,27H,8,13-18H2,1H3,(H,30,31);1-2H,(H,5,6)(H,7,8)/b;2-1-/t19-,22-,23-;/m0./s1.

What are the key properties of (Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-(2-phenylethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

(Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-(2-phenylethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 568.62 g/mol, XLogP of 2.54, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-(2-phenylethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175673964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).