2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxyphenyl)-2-sulfamoylphenyl]-2-methyl-N-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]propanamide

C30H34N6O10S — CID 137068043

About 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxyphenyl)-2-sulfamoylphenyl]-2-methyl-N-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]propanamide

2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxyphenyl)-2-sulfamoylphenyl]-2-methyl-N-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]propanamide (PubChem CID 137068043) has the molecular formula C30H34N6O10S and a molecular weight of 670.70 g/mol. Its IUPAC name is 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxyphenyl)-2-sulfamoylphenyl]-2-methyl-N-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]propanamide.

Molecular Properties

• Compound Name: 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxyphenyl)-2-sulfamoylphenyl]-2-methyl-N-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]propanamide
• PubChem CID: 137068043
• Molecular Formula: C30H34N6O10S
• Molecular Weight: 670.70 g/mol
• Exact Mass: 670.21
• IUPAC Name: 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxyphenyl)-2-sulfamoylphenyl]-2-methyl-N-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]propanamide
• SMILES: [H]/N=C(\N)c1ccc2nc(-c3cc(C(C)(C)C(=O)NCC4OC(O)C(O)C(O)C4O)c(S(N)(=O)=O)c(-c4ccccc4O)c3O)[nH]c2c1
• InChI: InChI=1S/C30H34N6O10S/c1-30(2,29(43)34-11-19-22(39)23(40)24(41)28(42)46-19)15-10-14(27-35-16-8-7-12(26(31)32)9-17(16)36-27)21(38)20(25(15)47(33,44)45)13-5-3-4-6-18(13)37/h3-10,19,22-24,28,37-42H,11H2,1-2H3,(H3,31,32)(H,34,43)(H,35,36)(H2,33,44,45)
• InChIKey: OIWSUCRIJQEFPW-UHFFFAOYSA-N
• XLogP: -0.57
• TPSA: 298.42 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.70
LogP ≤ 5	-0.57
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 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxyphenyl)-2-sulfamoylphenyl]-2-methyl-N-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]propanamide?

The IUPAC name of 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxyphenyl)-2-sulfamoylphenyl]-2-methyl-N-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]propanamide (CID 137068043) is 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxyphenyl)-2-sulfamoylphenyl]-2-methyl-N-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]propanamide.

What is the SMILES notation for 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxyphenyl)-2-sulfamoylphenyl]-2-methyl-N-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]propanamide?

The canonical SMILES for 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxyphenyl)-2-sulfamoylphenyl]-2-methyl-N-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]propanamide is [H]/N=C(\N)c1ccc2nc(-c3cc(C(C)(C)C(=O)NCC4OC(O)C(O)C(O)C4O)c(S(N)(=O)=O)c(-c4ccccc4O)c3O)[nH]c2c1.

What is the InChIKey of 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxyphenyl)-2-sulfamoylphenyl]-2-methyl-N-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]propanamide?

The InChIKey is OIWSUCRIJQEFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O10S/c1-30(2,29(43)34-11-19-22(39)23(40)24(41)28(42)46-19)15-10-14(27-35-16-8-7-12(26(31)32)9-17(16)36-27)21(38)20(25(15)47(33,44)45)13-5-3-4-6-18(13)37/h3-10,19,22-24,28,37-42H,11H2,1-2H3,(H3,31,32)(H,34,43)(H,35,36)(H2,33,44,45).

What are the key properties of 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxyphenyl)-2-sulfamoylphenyl]-2-methyl-N-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]propanamide?

2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxyphenyl)-2-sulfamoylphenyl]-2-methyl-N-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]propanamide has a molecular weight of 670.70 g/mol, XLogP of -0.57, 8 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxyphenyl)-2-sulfamoylphenyl]-2-methyl-N-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]propanamide is sourced from PubChem (CID 137068043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).