(2E,4E)-N-[(1S)-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-phenylpenta-2,4-dienamide

C30H33N3O5 — CID 59752827

About (2E,4E)-N-[(1S)-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-phenylpenta-2,4-dienamide

(2E,4E)-N-[(1S)-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-phenylpenta-2,4-dienamide (PubChem CID 59752827) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is (2E,4E)-N-[(1S)-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-phenylpenta-2,4-dienamide.

Molecular Properties

• Compound Name: (2E,4E)-N-[(1S)-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-phenylpenta-2,4-dienamide
• PubChem CID: 59752827
• Molecular Formula: C30H33N3O5
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.24
• IUPAC Name: (2E,4E)-N-[(1S)-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-phenylpenta-2,4-dienamide
• SMILES: CC(C)[C@H](NC(=O)C[C@H](NC(=O)/C=C/C=C/c1ccccc1)c1ccccc1)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C
• InChI: InChI=1S/C30H33N3O5/c1-19(2)27(28(36)26-20(3)29(37)33-30(26)38)32-25(35)18-23(22-15-8-5-9-16-22)31-24(34)17-11-10-14-21-12-6-4-7-13-21/h4-17,19-20,23,26-27H,18H2,1-3H3,(H,31,34)(H,32,35)(H,33,37,38)/b14-10+,17-11+/t20-,23-,26+,27-/m0/s1
• InChIKey: SSWLBUQAWPGQPR-WJKLJFGFSA-N
• XLogP: 3.12
• TPSA: 121.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-[(1S)-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-phenylpenta-2,4-dienamide?

The IUPAC name of (2E,4E)-N-[(1S)-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-phenylpenta-2,4-dienamide (CID 59752827) is (2E,4E)-N-[(1S)-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-phenylpenta-2,4-dienamide.

What is the SMILES notation for (2E,4E)-N-[(1S)-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-phenylpenta-2,4-dienamide?

The canonical SMILES for (2E,4E)-N-[(1S)-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-phenylpenta-2,4-dienamide is CC(C)[C@H](NC(=O)C[C@H](NC(=O)/C=C/C=C/c1ccccc1)c1ccccc1)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C.

What is the InChIKey of (2E,4E)-N-[(1S)-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-phenylpenta-2,4-dienamide?

The InChIKey is SSWLBUQAWPGQPR-WJKLJFGFSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-19(2)27(28(36)26-20(3)29(37)33-30(26)38)32-25(35)18-23(22-15-8-5-9-16-22)31-24(34)17-11-10-14-21-12-6-4-7-13-21/h4-17,19-20,23,26-27H,18H2,1-3H3,(H,31,34)(H,32,35)(H,33,37,38)/b14-10+,17-11+/t20-,23-,26+,27-/m0/s1.

What are the key properties of (2E,4E)-N-[(1S)-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-phenylpenta-2,4-dienamide?

(2E,4E)-N-[(1S)-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-phenylpenta-2,4-dienamide has a molecular weight of 515.61 g/mol, XLogP of 3.12, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-N-[(1S)-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]-5-phenylpenta-2,4-dienamide is sourced from PubChem (CID 59752827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).