1-[2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid

C36H42N4O7S — CID 69469377

About 1-[2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid

1-[2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 69469377) has the molecular formula C36H42N4O7S and a molecular weight of 674.82 g/mol. Its IUPAC name is 1-[2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 69469377
• Molecular Formula: C36H42N4O7S
• Molecular Weight: 674.82 g/mol
• Exact Mass: 674.28
• IUPAC Name: 1-[2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid
• SMILES: CCOc1cc(C(C(=O)N2CCC(C(=O)O)C2c2ccccc2S(=O)(=O)C(C)C)N(N)c2ccc3cnccc3c2)ccc1OC(C)C
• InChI: InChI=1S/C36H42N4O7S/c1-6-46-31-20-25(12-14-30(31)47-22(2)3)33(40(37)27-13-11-26-21-38-17-15-24(26)19-27)35(41)39-18-16-29(36(42)43)34(39)28-9-7-8-10-32(28)48(44,45)23(4)5/h7-15,17,19-23,29,33-34H,6,16,18,37H2,1-5H3,(H,42,43)
• InChIKey: NTBMMQMQBSUBKP-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 152.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.82
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid (CID 69469377) is 1-[2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid is CCOc1cc(C(C(=O)N2CCC(C(=O)O)C2c2ccccc2S(=O)(=O)C(C)C)N(N)c2ccc3cnccc3c2)ccc1OC(C)C.

What is the InChIKey of 1-[2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid?

The InChIKey is NTBMMQMQBSUBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O7S/c1-6-46-31-20-25(12-14-30(31)47-22(2)3)33(40(37)27-13-11-26-21-38-17-15-24(26)19-27)35(41)39-18-16-29(36(42)43)34(39)28-9-7-8-10-32(28)48(44,45)23(4)5/h7-15,17,19-23,29,33-34H,6,16,18,37H2,1-5H3,(H,42,43).

What are the key properties of 1-[2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid?

1-[2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 674.82 g/mol, XLogP of 5.70, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[amino(isoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 69469377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).