5-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(6-sulfonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-2-sulfonic acid

C45H40N10O11S2 — CID 136688682

About 5-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(6-sulfonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-2-sulfonic acid

5-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(6-sulfonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-2-sulfonic acid (PubChem CID 136688682) has the molecular formula C45H40N10O11S2 and a molecular weight of 961.01 g/mol. Its IUPAC name is 5-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(6-sulfonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 5-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(6-sulfonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-2-sulfonic acid
• PubChem CID: 136688682
• Molecular Formula: C45H40N10O11S2
• Molecular Weight: 961.01 g/mol
• Exact Mass: 960.23
• IUPAC Name: 5-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(6-sulfonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-2-sulfonic acid
• SMILES: Cn1cc(/N=C(\O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cccc5cc(S(=O)(=O)O)ccc45)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2cccc3cc(S(=O)(=O)O)ccc23)n(C)c1
• InChI: InChI=1S/C45H40N10O11S2/c1-52-21-27(17-39(52)43(58)50-35-9-5-7-25-15-31(67(61,62)63)11-13-33(25)35)46-41(56)37-19-29(23-54(37)3)48-45(60)49-30-20-38(55(4)24-30)42(57)47-28-18-40(53(2)22-28)44(59)51-36-10-6-8-26-16-32(68(64,65)66)12-14-34(26)36/h5-24H,1-4H3,(H,46,56)(H,47,57)(H,50,58)(H,51,59)(H2,48,49,60)(H,61,62,63)(H,64,65,66)
• InChIKey: HUTGWOBYDLAOKC-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 289.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	961.01
LogP ≤ 5	6.51
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 5-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(6-sulfonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-2-sulfonic acid?

The IUPAC name of 5-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(6-sulfonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-2-sulfonic acid (CID 136688682) is 5-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(6-sulfonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-2-sulfonic acid.

What is the SMILES notation for 5-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(6-sulfonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-2-sulfonic acid?

The canonical SMILES for 5-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(6-sulfonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-2-sulfonic acid is Cn1cc(/N=C(\O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cccc5cc(S(=O)(=O)O)ccc45)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2cccc3cc(S(=O)(=O)O)ccc23)n(C)c1.

What is the InChIKey of 5-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(6-sulfonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-2-sulfonic acid?

The InChIKey is HUTGWOBYDLAOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40N10O11S2/c1-52-21-27(17-39(52)43(58)50-35-9-5-7-25-15-31(67(61,62)63)11-13-33(25)35)46-41(56)37-19-29(23-54(37)3)48-45(60)49-30-20-38(55(4)24-30)42(57)47-28-18-40(53(2)22-28)44(59)51-36-10-6-8-26-16-32(68(64,65)66)12-14-34(26)36/h5-24H,1-4H3,(H,46,56)(H,47,57)(H,50,58)(H,51,59)(H2,48,49,60)(H,61,62,63)(H,64,65,66).

What are the key properties of 5-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(6-sulfonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-2-sulfonic acid?

5-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(6-sulfonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-2-sulfonic acid has a molecular weight of 961.01 g/mol, XLogP of 6.51, 12 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[4-[[C-hydroxy-N-[1-methyl-5-[[1-methyl-5-[(6-sulfonaphthalen-1-yl)carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-2-sulfonic acid is sourced from PubChem (CID 136688682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).