3-[3-[2-[[5-amino-2-[(2-methoxyethoxycarbonylsulfamoylamino)methyl]-6H-thieno[3,2-b]azepine-7-carbonyl]-propylamino]oxyethylcarbamoyloxy]-2,2-dimethylpropoxy]-3-methylbutanoic acid

C30H48N6O12S2 — CID 178176532

About 3-[3-[2-[[5-amino-2-[(2-methoxyethoxycarbonylsulfamoylamino)methyl]-6H-thieno[3,2-b]azepine-7-carbonyl]-propylamino]oxyethylcarbamoyloxy]-2,2-dimethylpropoxy]-3-methylbutanoic acid

3-[3-[2-[[5-amino-2-[(2-methoxyethoxycarbonylsulfamoylamino)methyl]-6H-thieno[3,2-b]azepine-7-carbonyl]-propylamino]oxyethylcarbamoyloxy]-2,2-dimethylpropoxy]-3-methylbutanoic acid (PubChem CID 178176532) has the molecular formula C30H48N6O12S2 and a molecular weight of 748.88 g/mol. Its IUPAC name is 3-[3-[2-[[5-amino-2-[(2-methoxyethoxycarbonylsulfamoylamino)methyl]-6H-thieno[3,2-b]azepine-7-carbonyl]-propylamino]oxyethylcarbamoyloxy]-2,2-dimethylpropoxy]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 3-[3-[2-[[5-amino-2-[(2-methoxyethoxycarbonylsulfamoylamino)methyl]-6H-thieno[3,2-b]azepine-7-carbonyl]-propylamino]oxyethylcarbamoyloxy]-2,2-dimethylpropoxy]-3-methylbutanoic acid
• PubChem CID: 178176532
• Molecular Formula: C30H48N6O12S2
• Molecular Weight: 748.88 g/mol
• Exact Mass: 748.28
• IUPAC Name: 3-[3-[2-[[5-amino-2-[(2-methoxyethoxycarbonylsulfamoylamino)methyl]-6H-thieno[3,2-b]azepine-7-carbonyl]-propylamino]oxyethylcarbamoyloxy]-2,2-dimethylpropoxy]-3-methylbutanoic acid
• SMILES: CCCN(OCCNC(=O)OCC(C)(C)COC(C)(C)CC(=O)O)C(=O)C1=Cc2sc(CNS(=O)(=O)NC(=O)OCCOC)cc2N=C(N)C1
• InChI: InChI=1S/C30H48N6O12S2/c1-7-9-36(48-10-8-32-27(40)46-18-29(2,3)19-47-30(4,5)16-25(37)38)26(39)20-13-23-22(34-24(31)14-20)15-21(49-23)17-33-50(42,43)35-28(41)45-12-11-44-6/h13,15,33H,7-12,14,16-19H2,1-6H3,(H2,31,34)(H,32,40)(H,35,41)(H,37,38)
• InChIKey: GKXOCIRIRPTCCT-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 246.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.88
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[5-amino-2-[(2-methoxyethoxycarbonylsulfamoylamino)methyl]-6H-thieno[3,2-b]azepine-7-carbonyl]-propylamino]oxyethylcarbamoyloxy]-2,2-dimethylpropoxy]-3-methylbutanoic acid?

The IUPAC name of 3-[3-[2-[[5-amino-2-[(2-methoxyethoxycarbonylsulfamoylamino)methyl]-6H-thieno[3,2-b]azepine-7-carbonyl]-propylamino]oxyethylcarbamoyloxy]-2,2-dimethylpropoxy]-3-methylbutanoic acid (CID 178176532) is 3-[3-[2-[[5-amino-2-[(2-methoxyethoxycarbonylsulfamoylamino)methyl]-6H-thieno[3,2-b]azepine-7-carbonyl]-propylamino]oxyethylcarbamoyloxy]-2,2-dimethylpropoxy]-3-methylbutanoic acid.

What is the SMILES notation for 3-[3-[2-[[5-amino-2-[(2-methoxyethoxycarbonylsulfamoylamino)methyl]-6H-thieno[3,2-b]azepine-7-carbonyl]-propylamino]oxyethylcarbamoyloxy]-2,2-dimethylpropoxy]-3-methylbutanoic acid?

The canonical SMILES for 3-[3-[2-[[5-amino-2-[(2-methoxyethoxycarbonylsulfamoylamino)methyl]-6H-thieno[3,2-b]azepine-7-carbonyl]-propylamino]oxyethylcarbamoyloxy]-2,2-dimethylpropoxy]-3-methylbutanoic acid is CCCN(OCCNC(=O)OCC(C)(C)COC(C)(C)CC(=O)O)C(=O)C1=Cc2sc(CNS(=O)(=O)NC(=O)OCCOC)cc2N=C(N)C1.

What is the InChIKey of 3-[3-[2-[[5-amino-2-[(2-methoxyethoxycarbonylsulfamoylamino)methyl]-6H-thieno[3,2-b]azepine-7-carbonyl]-propylamino]oxyethylcarbamoyloxy]-2,2-dimethylpropoxy]-3-methylbutanoic acid?

The InChIKey is GKXOCIRIRPTCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N6O12S2/c1-7-9-36(48-10-8-32-27(40)46-18-29(2,3)19-47-30(4,5)16-25(37)38)26(39)20-13-23-22(34-24(31)14-20)15-21(49-23)17-33-50(42,43)35-28(41)45-12-11-44-6/h13,15,33H,7-12,14,16-19H2,1-6H3,(H2,31,34)(H,32,40)(H,35,41)(H,37,38).

What are the key properties of 3-[3-[2-[[5-amino-2-[(2-methoxyethoxycarbonylsulfamoylamino)methyl]-6H-thieno[3,2-b]azepine-7-carbonyl]-propylamino]oxyethylcarbamoyloxy]-2,2-dimethylpropoxy]-3-methylbutanoic acid?

3-[3-[2-[[5-amino-2-[(2-methoxyethoxycarbonylsulfamoylamino)methyl]-6H-thieno[3,2-b]azepine-7-carbonyl]-propylamino]oxyethylcarbamoyloxy]-2,2-dimethylpropoxy]-3-methylbutanoic acid has a molecular weight of 748.88 g/mol, XLogP of 2.42, 21 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[[5-amino-2-[(2-methoxyethoxycarbonylsulfamoylamino)methyl]-6H-thieno[3,2-b]azepine-7-carbonyl]-propylamino]oxyethylcarbamoyloxy]-2,2-dimethylpropoxy]-3-methylbutanoic acid is sourced from PubChem (CID 178176532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).