3-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(3-sulfophenyl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]benzenesulfonic acid

C37H36N10O11S2 — CID 136917321

About 3-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(3-sulfophenyl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]benzenesulfonic acid

3-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(3-sulfophenyl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]benzenesulfonic acid (PubChem CID 136917321) has the molecular formula C37H36N10O11S2 and a molecular weight of 860.89 g/mol. Its IUPAC name is 3-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(3-sulfophenyl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(3-sulfophenyl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]benzenesulfonic acid
• PubChem CID: 136917321
• Molecular Formula: C37H36N10O11S2
• Molecular Weight: 860.89 g/mol
• Exact Mass: 860.20
• IUPAC Name: 3-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(3-sulfophenyl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]benzenesulfonic acid
• SMILES: Cn1cc(/N=C(\O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cccc(S(=O)(=O)O)c4)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2cccc(S(=O)(=O)O)c2)n(C)c1
• InChI: InChI=1S/C37H36N10O11S2/c1-44-17-23(13-29(44)33(48)38-21-7-5-9-27(11-21)59(53,54)55)40-35(50)31-15-25(19-46(31)3)42-37(52)43-26-16-32(47(4)20-26)36(51)41-24-14-30(45(2)18-24)34(49)39-22-8-6-10-28(12-22)60(56,57)58/h5-20H,1-4H3,(H,38,48)(H,39,49)(H,40,50)(H,41,51)(H2,42,43,52)(H,53,54,55)(H,56,57,58)
• InChIKey: SXAXFEDCZYVKHG-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 289.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.89
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(3-sulfophenyl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]benzenesulfonic acid?

The IUPAC name of 3-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(3-sulfophenyl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]benzenesulfonic acid (CID 136917321) is 3-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(3-sulfophenyl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]benzenesulfonic acid.

What is the SMILES notation for 3-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(3-sulfophenyl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]benzenesulfonic acid?

The canonical SMILES for 3-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(3-sulfophenyl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]benzenesulfonic acid is Cn1cc(/N=C(\O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cccc(S(=O)(=O)O)c4)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2cccc(S(=O)(=O)O)c2)n(C)c1.

What is the InChIKey of 3-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(3-sulfophenyl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]benzenesulfonic acid?

The InChIKey is SXAXFEDCZYVKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N10O11S2/c1-44-17-23(13-29(44)33(48)38-21-7-5-9-27(11-21)59(53,54)55)40-35(50)31-15-25(19-46(31)3)42-37(52)43-26-16-32(47(4)20-26)36(51)41-24-14-30(45(2)18-24)34(49)39-22-8-6-10-28(12-22)60(56,57)58/h5-20H,1-4H3,(H,38,48)(H,39,49)(H,40,50)(H,41,51)(H2,42,43,52)(H,53,54,55)(H,56,57,58).

What are the key properties of 3-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(3-sulfophenyl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]benzenesulfonic acid?

3-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(3-sulfophenyl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]benzenesulfonic acid has a molecular weight of 860.89 g/mol, XLogP of 4.20, 12 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(3-sulfophenyl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]benzenesulfonic acid is sourced from PubChem (CID 136917321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).