2-[[5-[2-[[4-(dihydroxyamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetyl]oxycarbonylthiophen-2-yl]methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid

C57H77N5O11S — CID 123830801

About 2-[[5-[2-[[4-(dihydroxyamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetyl]oxycarbonylthiophen-2-yl]methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid

2-[[5-[2-[[4-(dihydroxyamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetyl]oxycarbonylthiophen-2-yl]methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid (PubChem CID 123830801) has the molecular formula C57H77N5O11S and a molecular weight of 1040.33 g/mol. Its IUPAC name is 2-[[5-[2-[[4-(dihydroxyamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetyl]oxycarbonylthiophen-2-yl]methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[[5-[2-[[4-(dihydroxyamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetyl]oxycarbonylthiophen-2-yl]methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
• PubChem CID: 123830801
• Molecular Formula: C57H77N5O11S
• Molecular Weight: 1040.33 g/mol
• Exact Mass: 1039.53
• IUPAC Name: 2-[[5-[2-[[4-(dihydroxyamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetyl]oxycarbonylthiophen-2-yl]methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
• SMILES: CCCCCCCCCCCCNC(=O)c1ccc(CN(Cc2ccc(N(O)O)cc2)C(=O)C(=O)OC(=O)c2ccc(CN(Cc3cccc(C(=O)NCCCCCCCCCCCC)c3)C(=O)C(=O)O)s2)cc1
• InChI: InChI=1S/C57H77N5O11S/c1-3-5-7-9-11-13-15-17-19-21-36-58-51(63)46-30-26-43(27-31-46)39-60(40-44-28-32-48(33-29-44)62(71)72)54(66)57(70)73-56(69)50-35-34-49(74-50)42-61(53(65)55(67)68)41-45-24-23-25-47(38-45)52(64)59-37-22-20-18-16-14-12-10-8-6-4-2/h23-35,38,71-72H,3-22,36-37,39-42H2,1-2H3,(H,58,63)(H,59,64)(H,67,68)
• InChIKey: IDBBPACAWOJRQQ-UHFFFAOYSA-N
• XLogP: 11.16
• TPSA: 223.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 34
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.33
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[[4-(dihydroxyamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetyl]oxycarbonylthiophen-2-yl]methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid?

The IUPAC name of 2-[[5-[2-[[4-(dihydroxyamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetyl]oxycarbonylthiophen-2-yl]methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid (CID 123830801) is 2-[[5-[2-[[4-(dihydroxyamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetyl]oxycarbonylthiophen-2-yl]methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid.

What is the SMILES notation for 2-[[5-[2-[[4-(dihydroxyamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetyl]oxycarbonylthiophen-2-yl]methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid?

The canonical SMILES for 2-[[5-[2-[[4-(dihydroxyamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetyl]oxycarbonylthiophen-2-yl]methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid is CCCCCCCCCCCCNC(=O)c1ccc(CN(Cc2ccc(N(O)O)cc2)C(=O)C(=O)OC(=O)c2ccc(CN(Cc3cccc(C(=O)NCCCCCCCCCCCC)c3)C(=O)C(=O)O)s2)cc1.

What is the InChIKey of 2-[[5-[2-[[4-(dihydroxyamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetyl]oxycarbonylthiophen-2-yl]methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid?

The InChIKey is IDBBPACAWOJRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H77N5O11S/c1-3-5-7-9-11-13-15-17-19-21-36-58-51(63)46-30-26-43(27-31-46)39-60(40-44-28-32-48(33-29-44)62(71)72)54(66)57(70)73-56(69)50-35-34-49(74-50)42-61(53(65)55(67)68)41-45-24-23-25-47(38-45)52(64)59-37-22-20-18-16-14-12-10-8-6-4-2/h23-35,38,71-72H,3-22,36-37,39-42H2,1-2H3,(H,58,63)(H,59,64)(H,67,68).

What are the key properties of 2-[[5-[2-[[4-(dihydroxyamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetyl]oxycarbonylthiophen-2-yl]methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid?

2-[[5-[2-[[4-(dihydroxyamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetyl]oxycarbonylthiophen-2-yl]methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid has a molecular weight of 1040.33 g/mol, XLogP of 11.16, 34 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-[[4-(dihydroxyamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetyl]oxycarbonylthiophen-2-yl]methyl-[[3-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 123830801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).