3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[2-[(6-ethyl-2,4,5-trihydroxyoxan-3-yl)amino]-2-oxoethyl]-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)benzamide

C30H33N7O10S — CID 136934458

About 3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[2-[(6-ethyl-2,4,5-trihydroxyoxan-3-yl)amino]-2-oxoethyl]-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)benzamide

3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[2-[(6-ethyl-2,4,5-trihydroxyoxan-3-yl)amino]-2-oxoethyl]-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)benzamide (PubChem CID 136934458) has the molecular formula C30H33N7O10S and a molecular weight of 683.70 g/mol. Its IUPAC name is 3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[2-[(6-ethyl-2,4,5-trihydroxyoxan-3-yl)amino]-2-oxoethyl]-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)benzamide.

Molecular Properties

• Compound Name: 3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[2-[(6-ethyl-2,4,5-trihydroxyoxan-3-yl)amino]-2-oxoethyl]-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)benzamide
• PubChem CID: 136934458
• Molecular Formula: C30H33N7O10S
• Molecular Weight: 683.70 g/mol
• Exact Mass: 683.20
• IUPAC Name: 3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[2-[(6-ethyl-2,4,5-trihydroxyoxan-3-yl)amino]-2-oxoethyl]-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)benzamide
• SMILES: [H]/N=C(\N)c1ccc2nc(-c3cc(C(=O)NCC(=O)NC4C(O)OC(CC)C(O)C4O)cc(-c4cc(S(N)(=O)=O)ccc4O)c3O)[nH]c2c1
• InChI: InChI=1S/C30H33N7O10S/c1-2-21-25(41)26(42)23(30(44)47-21)37-22(39)11-34-29(43)13-7-16(15-10-14(48(33,45)46)4-6-20(15)38)24(40)17(8-13)28-35-18-5-3-12(27(31)32)9-19(18)36-28/h3-10,21,23,25-26,30,38,40-42,44H,2,11H2,1H3,(H3,31,32)(H,34,43)(H,35,36)(H,37,39)(H2,33,45,46)
• InChIKey: HCSHQKMBOXBJSR-UHFFFAOYSA-N
• XLogP: -0.70
• TPSA: 307.29 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	683.70
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[2-[(6-ethyl-2,4,5-trihydroxyoxan-3-yl)amino]-2-oxoethyl]-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)benzamide?

The IUPAC name of 3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[2-[(6-ethyl-2,4,5-trihydroxyoxan-3-yl)amino]-2-oxoethyl]-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)benzamide (CID 136934458) is 3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[2-[(6-ethyl-2,4,5-trihydroxyoxan-3-yl)amino]-2-oxoethyl]-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)benzamide.

What is the SMILES notation for 3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[2-[(6-ethyl-2,4,5-trihydroxyoxan-3-yl)amino]-2-oxoethyl]-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)benzamide?

The canonical SMILES for 3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[2-[(6-ethyl-2,4,5-trihydroxyoxan-3-yl)amino]-2-oxoethyl]-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)benzamide is [H]/N=C(\N)c1ccc2nc(-c3cc(C(=O)NCC(=O)NC4C(O)OC(CC)C(O)C4O)cc(-c4cc(S(N)(=O)=O)ccc4O)c3O)[nH]c2c1.

What is the InChIKey of 3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[2-[(6-ethyl-2,4,5-trihydroxyoxan-3-yl)amino]-2-oxoethyl]-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)benzamide?

The InChIKey is HCSHQKMBOXBJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O10S/c1-2-21-25(41)26(42)23(30(44)47-21)37-22(39)11-34-29(43)13-7-16(15-10-14(48(33,45)46)4-6-20(15)38)24(40)17(8-13)28-35-18-5-3-12(27(31)32)9-19(18)36-28/h3-10,21,23,25-26,30,38,40-42,44H,2,11H2,1H3,(H3,31,32)(H,34,43)(H,35,36)(H,37,39)(H2,33,45,46).

What are the key properties of 3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[2-[(6-ethyl-2,4,5-trihydroxyoxan-3-yl)amino]-2-oxoethyl]-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)benzamide?

3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[2-[(6-ethyl-2,4,5-trihydroxyoxan-3-yl)amino]-2-oxoethyl]-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)benzamide has a molecular weight of 683.70 g/mol, XLogP of -0.70, 9 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[2-[(6-ethyl-2,4,5-trihydroxyoxan-3-yl)amino]-2-oxoethyl]-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)benzamide is sourced from PubChem (CID 136934458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).