2-[[5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[3-(4-carboxy-3-methylbutanoyl)oxyhexadecanoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid

C44H71N5O21S — CID 139587553

About 2-[[5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[3-(4-carboxy-3-methylbutanoyl)oxyhexadecanoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid

2-[[5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[3-(4-carboxy-3-methylbutanoyl)oxyhexadecanoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid (PubChem CID 139587553) has the molecular formula C44H71N5O21S and a molecular weight of 1038.13 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[3-(4-carboxy-3-methylbutanoyl)oxyhexadecanoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[3-(4-carboxy-3-methylbutanoyl)oxyhexadecanoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
• PubChem CID: 139587553
• Molecular Formula: C44H71N5O21S
• Molecular Weight: 1038.13 g/mol
• Exact Mass: 1037.44
• IUPAC Name: 2-[[5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[3-(4-carboxy-3-methylbutanoyl)oxyhexadecanoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
• SMILES: CCCCCCCCCCCCCC(CC(=O)OC1CN(C)C(C(OC2OC(CN)C(O)C2OS(=O)(=O)O)C2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)C(=O)N(C)C1C(=O)O)OC(=O)CC(C)CC(=O)O
• InChI: InChI=1S/C44H71N5O21S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(65-30(53)20-24(2)19-29(51)52)21-31(54)66-27-23-47(3)33(40(58)48(4)32(27)42(59)60)37(69-43-39(70-71(62,63)64)34(55)26(22-45)67-43)38-35(56)36(57)41(68-38)49-18-17-28(50)46-44(49)61/h17-18,24-27,32-39,41,43,55-57H,5-16,19-23,45H2,1-4H3,(H,51,52)(H,59,60)(H,46,50,61)(H,62,63,64)
• InChIKey: WIUMFHMVUJWEGQ-UHFFFAOYSA-N
• XLogP: -0.59
• TPSA: 383.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.13
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[3-(4-carboxy-3-methylbutanoyl)oxyhexadecanoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid?

The IUPAC name of 2-[[5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[3-(4-carboxy-3-methylbutanoyl)oxyhexadecanoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid (CID 139587553) is 2-[[5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[3-(4-carboxy-3-methylbutanoyl)oxyhexadecanoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid.

What is the SMILES notation for 2-[[5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[3-(4-carboxy-3-methylbutanoyl)oxyhexadecanoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid?

The canonical SMILES for 2-[[5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[3-(4-carboxy-3-methylbutanoyl)oxyhexadecanoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid is CCCCCCCCCCCCCC(CC(=O)OC1CN(C)C(C(OC2OC(CN)C(O)C2OS(=O)(=O)O)C2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)C(=O)N(C)C1C(=O)O)OC(=O)CC(C)CC(=O)O.

What is the InChIKey of 2-[[5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[3-(4-carboxy-3-methylbutanoyl)oxyhexadecanoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid?

The InChIKey is WIUMFHMVUJWEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H71N5O21S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(65-30(53)20-24(2)19-29(51)52)21-31(54)66-27-23-47(3)33(40(58)48(4)32(27)42(59)60)37(69-43-39(70-71(62,63)64)34(55)26(22-45)67-43)38-35(56)36(57)41(68-38)49-18-17-28(50)46-44(49)61/h17-18,24-27,32-39,41,43,55-57H,5-16,19-23,45H2,1-4H3,(H,51,52)(H,59,60)(H,46,50,61)(H,62,63,64).

What are the key properties of 2-[[5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[3-(4-carboxy-3-methylbutanoyl)oxyhexadecanoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid?

2-[[5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[3-(4-carboxy-3-methylbutanoyl)oxyhexadecanoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid has a molecular weight of 1038.13 g/mol, XLogP of -0.59, 29 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(aminomethyl)-4-hydroxy-3-sulfooxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-[3-(4-carboxy-3-methylbutanoyl)oxyhexadecanoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid is sourced from PubChem (CID 139587553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).