2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]-6-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]hexanoic acid

C37H49N5O7 — CID 90743181

About 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]-6-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]hexanoic acid

2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]-6-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]hexanoic acid (PubChem CID 90743181) has the molecular formula C37H49N5O7 and a molecular weight of 675.83 g/mol. Its IUPAC name is 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]-6-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]-6-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]hexanoic acid
• PubChem CID: 90743181
• Molecular Formula: C37H49N5O7
• Molecular Weight: 675.83 g/mol
• Exact Mass: 675.36
• IUPAC Name: 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]-6-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]hexanoic acid
• SMILES: COc1ccc2c(C(=O)C(C)C)nn(CC(=O)N(CCCCC(C(=O)O)n3nc(C(=O)C(C)C)c4ccc(OC)cc43)CCC(C)C)c2c1
• InChI: InChI=1S/C37H49N5O7/c1-22(2)16-18-40(32(43)21-41-30-19-25(48-7)12-14-27(30)33(38-41)35(44)23(3)4)17-10-9-11-29(37(46)47)42-31-20-26(49-8)13-15-28(31)34(39-42)36(45)24(5)6/h12-15,19-20,22-24,29H,9-11,16-18,21H2,1-8H3,(H,46,47)
• InChIKey: JBOKHOQVPRHOTQ-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 145.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.83
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]-6-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]hexanoic acid?

The IUPAC name of 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]-6-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]hexanoic acid (CID 90743181) is 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]-6-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]hexanoic acid.

What is the SMILES notation for 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]-6-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]hexanoic acid?

The canonical SMILES for 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]-6-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]hexanoic acid is COc1ccc2c(C(=O)C(C)C)nn(CC(=O)N(CCCCC(C(=O)O)n3nc(C(=O)C(C)C)c4ccc(OC)cc43)CCC(C)C)c2c1.

What is the InChIKey of 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]-6-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]hexanoic acid?

The InChIKey is JBOKHOQVPRHOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N5O7/c1-22(2)16-18-40(32(43)21-41-30-19-25(48-7)12-14-27(30)33(38-41)35(44)23(3)4)17-10-9-11-29(37(46)47)42-31-20-26(49-8)13-15-28(31)34(39-42)36(45)24(5)6/h12-15,19-20,22-24,29H,9-11,16-18,21H2,1-8H3,(H,46,47).

What are the key properties of 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]-6-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]hexanoic acid?

2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]-6-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]hexanoic acid has a molecular weight of 675.83 g/mol, XLogP of 6.45, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]-6-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]hexanoic acid is sourced from PubChem (CID 90743181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).