3-amino-2-[2-hex-2-enoyl-7-[2-[5-methyl-2-(4-methylpent-1-enyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinolin-1-yl]-3-methylbutanoic acid

C32H45N3O5 — CID 68581702

About 3-amino-2-[2-hex-2-enoyl-7-[2-[5-methyl-2-(4-methylpent-1-enyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinolin-1-yl]-3-methylbutanoic acid

3-amino-2-[2-hex-2-enoyl-7-[2-[5-methyl-2-(4-methylpent-1-enyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinolin-1-yl]-3-methylbutanoic acid (PubChem CID 68581702) has the molecular formula C32H45N3O5 and a molecular weight of 551.73 g/mol. Its IUPAC name is 3-amino-2-[2-hex-2-enoyl-7-[2-[5-methyl-2-(4-methylpent-1-enyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinolin-1-yl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 3-amino-2-[2-hex-2-enoyl-7-[2-[5-methyl-2-(4-methylpent-1-enyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinolin-1-yl]-3-methylbutanoic acid
• PubChem CID: 68581702
• Molecular Formula: C32H45N3O5
• Molecular Weight: 551.73 g/mol
• Exact Mass: 551.34
• IUPAC Name: 3-amino-2-[2-hex-2-enoyl-7-[2-[5-methyl-2-(4-methylpent-1-enyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinolin-1-yl]-3-methylbutanoic acid
• SMILES: CCCC=CC(=O)N1CCc2ccc(OCCc3nc(C=CCC(C)C)oc3C)cc2C1C(C(=O)O)C(C)(C)N
• InChI: InChI=1S/C32H45N3O5/c1-7-8-9-13-28(36)35-18-16-23-14-15-24(20-25(23)30(35)29(31(37)38)32(5,6)33)39-19-17-26-22(4)40-27(34-26)12-10-11-21(2)3/h9-10,12-15,20-21,29-30H,7-8,11,16-19,33H2,1-6H3,(H,37,38)
• InChIKey: KWGCNIIPGVNWHT-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 118.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.73
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-hex-2-enoyl-7-[2-[5-methyl-2-(4-methylpent-1-enyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinolin-1-yl]-3-methylbutanoic acid?

The IUPAC name of 3-amino-2-[2-hex-2-enoyl-7-[2-[5-methyl-2-(4-methylpent-1-enyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinolin-1-yl]-3-methylbutanoic acid (CID 68581702) is 3-amino-2-[2-hex-2-enoyl-7-[2-[5-methyl-2-(4-methylpent-1-enyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinolin-1-yl]-3-methylbutanoic acid.

What is the SMILES notation for 3-amino-2-[2-hex-2-enoyl-7-[2-[5-methyl-2-(4-methylpent-1-enyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinolin-1-yl]-3-methylbutanoic acid?

The canonical SMILES for 3-amino-2-[2-hex-2-enoyl-7-[2-[5-methyl-2-(4-methylpent-1-enyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinolin-1-yl]-3-methylbutanoic acid is CCCC=CC(=O)N1CCc2ccc(OCCc3nc(C=CCC(C)C)oc3C)cc2C1C(C(=O)O)C(C)(C)N.

What is the InChIKey of 3-amino-2-[2-hex-2-enoyl-7-[2-[5-methyl-2-(4-methylpent-1-enyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinolin-1-yl]-3-methylbutanoic acid?

The InChIKey is KWGCNIIPGVNWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O5/c1-7-8-9-13-28(36)35-18-16-23-14-15-24(20-25(23)30(35)29(31(37)38)32(5,6)33)39-19-17-26-22(4)40-27(34-26)12-10-11-21(2)3/h9-10,12-15,20-21,29-30H,7-8,11,16-19,33H2,1-6H3,(H,37,38).

What are the key properties of 3-amino-2-[2-hex-2-enoyl-7-[2-[5-methyl-2-(4-methylpent-1-enyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinolin-1-yl]-3-methylbutanoic acid?

3-amino-2-[2-hex-2-enoyl-7-[2-[5-methyl-2-(4-methylpent-1-enyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinolin-1-yl]-3-methylbutanoic acid has a molecular weight of 551.73 g/mol, XLogP of 5.88, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-[2-hex-2-enoyl-7-[2-[5-methyl-2-(4-methylpent-1-enyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinolin-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 68581702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).