6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[[4-carboxy-4-[[4-carboxy-4-[4-[[3,4-dimethyl-5-(2H-tetrazol-5-yl)pentanoyl]sulfamoyl]butanoylamino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid

C36H59BrN10O16S — CID 122635132

About 6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[[4-carboxy-4-[[4-carboxy-4-[4-[[3,4-dimethyl-5-(2H-tetrazol-5-yl)pentanoyl]sulfamoyl]butanoylamino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid

6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[[4-carboxy-4-[[4-carboxy-4-[4-[[3,4-dimethyl-5-(2H-tetrazol-5-yl)pentanoyl]sulfamoyl]butanoylamino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid (PubChem CID 122635132) has the molecular formula C36H59BrN10O16S and a molecular weight of 999.89 g/mol. Its IUPAC name is 6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[[4-carboxy-4-[[4-carboxy-4-[4-[[3,4-dimethyl-5-(2H-tetrazol-5-yl)pentanoyl]sulfamoyl]butanoylamino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[[4-carboxy-4-[[4-carboxy-4-[4-[[3,4-dimethyl-5-(2H-tetrazol-5-yl)pentanoyl]sulfamoyl]butanoylamino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
• PubChem CID: 122635132
• Molecular Formula: C36H59BrN10O16S
• Molecular Weight: 999.89 g/mol
• Exact Mass: 998.30
• IUPAC Name: 6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[[4-carboxy-4-[[4-carboxy-4-[4-[[3,4-dimethyl-5-(2H-tetrazol-5-yl)pentanoyl]sulfamoyl]butanoylamino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
• SMILES: CC(CC(=O)NS(=O)(=O)CCCC(=O)NC(CCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NC(CCCCNC(=O)CBr)C(=O)O)C(=O)O)C(=O)O)C(C)Cc1nn[nH]n1
• InChI: InChI=1S/C36H59BrN10O16S/c1-22(18-27-43-46-47-44-27)23(2)19-31(51)45-64(60,61)17-5-7-29(49)40-26(36(58)59)9-11-30(50)41-25(35(56)57)8-10-28(48)39-13-14-62-15-16-63-21-33(53)42-24(34(54)55)6-3-4-12-38-32(52)20-37/h22-26H,3-21H2,1-2H3,(H,38,52)(H,39,48)(H,40,49)(H,41,50)(H,42,53)(H,45,51)(H,54,55)(H,56,57)(H,58,59)(H,43,44,46,47)
• InChIKey: KDOYFOOHYMUBEM-UHFFFAOYSA-N
• XLogP: -2.27
• TPSA: 393.56 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.89
LogP ≤ 5	-2.27
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[[4-carboxy-4-[[4-carboxy-4-[4-[[3,4-dimethyl-5-(2H-tetrazol-5-yl)pentanoyl]sulfamoyl]butanoylamino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid?

The IUPAC name of 6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[[4-carboxy-4-[[4-carboxy-4-[4-[[3,4-dimethyl-5-(2H-tetrazol-5-yl)pentanoyl]sulfamoyl]butanoylamino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid (CID 122635132) is 6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[[4-carboxy-4-[[4-carboxy-4-[4-[[3,4-dimethyl-5-(2H-tetrazol-5-yl)pentanoyl]sulfamoyl]butanoylamino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid.

What is the SMILES notation for 6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[[4-carboxy-4-[[4-carboxy-4-[4-[[3,4-dimethyl-5-(2H-tetrazol-5-yl)pentanoyl]sulfamoyl]butanoylamino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid?

The canonical SMILES for 6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[[4-carboxy-4-[[4-carboxy-4-[4-[[3,4-dimethyl-5-(2H-tetrazol-5-yl)pentanoyl]sulfamoyl]butanoylamino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid is CC(CC(=O)NS(=O)(=O)CCCC(=O)NC(CCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NC(CCCCNC(=O)CBr)C(=O)O)C(=O)O)C(=O)O)C(C)Cc1nn[nH]n1.

What is the InChIKey of 6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[[4-carboxy-4-[[4-carboxy-4-[4-[[3,4-dimethyl-5-(2H-tetrazol-5-yl)pentanoyl]sulfamoyl]butanoylamino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid?

The InChIKey is KDOYFOOHYMUBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59BrN10O16S/c1-22(18-27-43-46-47-44-27)23(2)19-31(51)45-64(60,61)17-5-7-29(49)40-26(36(58)59)9-11-30(50)41-25(35(56)57)8-10-28(48)39-13-14-62-15-16-63-21-33(53)42-24(34(54)55)6-3-4-12-38-32(52)20-37/h22-26H,3-21H2,1-2H3,(H,38,52)(H,39,48)(H,40,49)(H,41,50)(H,42,53)(H,45,51)(H,54,55)(H,56,57)(H,58,59)(H,43,44,46,47).

What are the key properties of 6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[[4-carboxy-4-[[4-carboxy-4-[4-[[3,4-dimethyl-5-(2H-tetrazol-5-yl)pentanoyl]sulfamoyl]butanoylamino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid?

6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[[4-carboxy-4-[[4-carboxy-4-[4-[[3,4-dimethyl-5-(2H-tetrazol-5-yl)pentanoyl]sulfamoyl]butanoylamino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid has a molecular weight of 999.89 g/mol, XLogP of -2.27, 36 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[[4-carboxy-4-[[4-carboxy-4-[4-[[3,4-dimethyl-5-(2H-tetrazol-5-yl)pentanoyl]sulfamoyl]butanoylamino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid is sourced from PubChem (CID 122635132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).