1-[2-[[2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

C29H41N5O7 — CID 123457952

About 1-[2-[[2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

1-[2-[[2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 123457952) has the molecular formula C29H41N5O7 and a molecular weight of 571.68 g/mol. Its IUPAC name is 1-[2-[[2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
• PubChem CID: 123457952
• Molecular Formula: C29H41N5O7
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.30
• IUPAC Name: 1-[2-[[2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
• SMILES: CC(NC(=O)C(NC(=O)C(C)(C)COc1cc2cc(C(C)O)ccc2cn1)C(C)C)C(=O)N1CCCC(C(=O)O)N1
• InChI: InChI=1S/C29H41N5O7/c1-16(2)24(25(36)31-17(3)26(37)34-11-7-8-22(33-34)27(38)39)32-28(40)29(5,6)15-41-23-13-21-12-19(18(4)35)9-10-20(21)14-30-23/h9-10,12-14,16-18,22,24,33,35H,7-8,11,15H2,1-6H3,(H,31,36)(H,32,40)(H,38,39)
• InChIKey: DDHXQKHVCUYVLN-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 170.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?

The IUPAC name of 1-[2-[[2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (CID 123457952) is 1-[2-[[2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?

The canonical SMILES for 1-[2-[[2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is CC(NC(=O)C(NC(=O)C(C)(C)COc1cc2cc(C(C)O)ccc2cn1)C(C)C)C(=O)N1CCCC(C(=O)O)N1.

What is the InChIKey of 1-[2-[[2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?

The InChIKey is DDHXQKHVCUYVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O7/c1-16(2)24(25(36)31-17(3)26(37)34-11-7-8-22(33-34)27(38)39)32-28(40)29(5,6)15-41-23-13-21-12-19(18(4)35)9-10-20(21)14-30-23/h9-10,12-14,16-18,22,24,33,35H,7-8,11,15H2,1-6H3,(H,31,36)(H,32,40)(H,38,39).

What are the key properties of 1-[2-[[2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?

1-[2-[[2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 571.68 g/mol, XLogP of 1.92, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 123457952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).