(2S)-2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid

C29H35N3O5 — CID 69247767

About (2S)-2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 69247767) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 69247767
• Molecular Formula: C29H35N3O5
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.26
• IUPAC Name: (2S)-2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCC(C)C1NC(=O)c2ccccc2/C1=C\C(=O)NC(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
• InChI: InChI=1S/C29H35N3O5/c1-5-18(4)26-22(20-13-9-10-14-21(20)27(34)32-26)16-24(33)31-25(17(2)3)28(35)30-23(29(36)37)15-19-11-7-6-8-12-19/h6-14,16-18,23,25-26H,5,15H2,1-4H3,(H,30,35)(H,31,33)(H,32,34)(H,36,37)/b22-16+/t18?,23-,25?,26?/m0/s1
• InChIKey: DIKZPLYXFVYYDO-PWUHMRTQSA-N
• XLogP: 3.18
• TPSA: 124.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid (CID 69247767) is (2S)-2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid is CCC(C)C1NC(=O)c2ccccc2/C1=C\C(=O)NC(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C.

What is the InChIKey of (2S)-2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is DIKZPLYXFVYYDO-PWUHMRTQSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-5-18(4)26-22(20-13-9-10-14-21(20)27(34)32-26)16-24(33)31-25(17(2)3)28(35)30-23(29(36)37)15-19-11-7-6-8-12-19/h6-14,16-18,23,25-26H,5,15H2,1-4H3,(H,30,35)(H,31,33)(H,32,34)(H,36,37)/b22-16+/t18?,23-,25?,26?/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 505.62 g/mol, XLogP of 3.18, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 69247767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).