3-[[4-[3-[[amino-(ethenylamino)methylidene]amino]propylamino]-3-[3-[(6-aminopyridine-3-carbonyl)amino]propoxy]-5-methanimidoylbenzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;2-methanimidoylbenzenesulfonic acid

C42H53N11O10S2 — CID 142103613

About 3-[[4-[3-[[amino-(ethenylamino)methylidene]amino]propylamino]-3-[3-[(6-aminopyridine-3-carbonyl)amino]propoxy]-5-methanimidoylbenzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;2-methanimidoylbenzenesulfonic acid

3-[[4-[3-[[amino-(ethenylamino)methylidene]amino]propylamino]-3-[3-[(6-aminopyridine-3-carbonyl)amino]propoxy]-5-methanimidoylbenzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;2-methanimidoylbenzenesulfonic acid (PubChem CID 142103613) has the molecular formula C42H53N11O10S2 and a molecular weight of 936.09 g/mol. Its IUPAC name is 3-[[4-[3-[[amino-(ethenylamino)methylidene]amino]propylamino]-3-[3-[(6-aminopyridine-3-carbonyl)amino]propoxy]-5-methanimidoylbenzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;2-methanimidoylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[3-[[amino-(ethenylamino)methylidene]amino]propylamino]-3-[3-[(6-aminopyridine-3-carbonyl)amino]propoxy]-5-methanimidoylbenzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;2-methanimidoylbenzenesulfonic acid
• PubChem CID: 142103613
• Molecular Formula: C42H53N11O10S2
• Molecular Weight: 936.09 g/mol
• Exact Mass: 935.34
• IUPAC Name: 3-[[4-[3-[[amino-(ethenylamino)methylidene]amino]propylamino]-3-[3-[(6-aminopyridine-3-carbonyl)amino]propoxy]-5-methanimidoylbenzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;2-methanimidoylbenzenesulfonic acid
• SMILES: [H]/N=C/c1cc(C(=O)NCC(NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)cc(OCCCNC(=O)c2ccc(N)nc2)c1NCCC/N=C(\N)NC=C.[H]/N=C/c1ccccc1S(=O)(=O)O
• InChI: InChI=1S/C35H46N10O7S.C7H7NO3S/c1-5-39-35(38)42-11-6-10-40-30-26(18-36)16-25(17-28(30)52-13-7-12-41-32(46)24-8-9-29(37)43-19-24)33(47)44-20-27(34(48)49)45-53(50,51)31-22(3)14-21(2)15-23(31)4;8-5-6-3-1-2-4-7(6)12(9,10)11/h5,8-9,14-19,27,36,40,45H,1,6-7,10-13,20H2,2-4H3,(H2,37,43)(H,41,46)(H,44,47)(H,48,49)(H3,38,39,42);1-5,8H,(H,9,10,11)/b36-18+;8-5+
• InChIKey: PTCFQBSZIOYCOB-GQXTUJFBSA-N
• XLogP: 2.73
• TPSA: 354.32 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.09
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[[amino-(ethenylamino)methylidene]amino]propylamino]-3-[3-[(6-aminopyridine-3-carbonyl)amino]propoxy]-5-methanimidoylbenzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;2-methanimidoylbenzenesulfonic acid?

The IUPAC name of 3-[[4-[3-[[amino-(ethenylamino)methylidene]amino]propylamino]-3-[3-[(6-aminopyridine-3-carbonyl)amino]propoxy]-5-methanimidoylbenzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;2-methanimidoylbenzenesulfonic acid (CID 142103613) is 3-[[4-[3-[[amino-(ethenylamino)methylidene]amino]propylamino]-3-[3-[(6-aminopyridine-3-carbonyl)amino]propoxy]-5-methanimidoylbenzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;2-methanimidoylbenzenesulfonic acid.

What is the SMILES notation for 3-[[4-[3-[[amino-(ethenylamino)methylidene]amino]propylamino]-3-[3-[(6-aminopyridine-3-carbonyl)amino]propoxy]-5-methanimidoylbenzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;2-methanimidoylbenzenesulfonic acid?

The canonical SMILES for 3-[[4-[3-[[amino-(ethenylamino)methylidene]amino]propylamino]-3-[3-[(6-aminopyridine-3-carbonyl)amino]propoxy]-5-methanimidoylbenzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;2-methanimidoylbenzenesulfonic acid is [H]/N=C/c1cc(C(=O)NCC(NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)cc(OCCCNC(=O)c2ccc(N)nc2)c1NCCC/N=C(\N)NC=C.[H]/N=C/c1ccccc1S(=O)(=O)O.

What is the InChIKey of 3-[[4-[3-[[amino-(ethenylamino)methylidene]amino]propylamino]-3-[3-[(6-aminopyridine-3-carbonyl)amino]propoxy]-5-methanimidoylbenzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;2-methanimidoylbenzenesulfonic acid?

The InChIKey is PTCFQBSZIOYCOB-GQXTUJFBSA-N. The full InChI is InChI=1S/C35H46N10O7S.C7H7NO3S/c1-5-39-35(38)42-11-6-10-40-30-26(18-36)16-25(17-28(30)52-13-7-12-41-32(46)24-8-9-29(37)43-19-24)33(47)44-20-27(34(48)49)45-53(50,51)31-22(3)14-21(2)15-23(31)4;8-5-6-3-1-2-4-7(6)12(9,10)11/h5,8-9,14-19,27,36,40,45H,1,6-7,10-13,20H2,2-4H3,(H2,37,43)(H,41,46)(H,44,47)(H,48,49)(H3,38,39,42);1-5,8H,(H,9,10,11)/b36-18+;8-5+.

What are the key properties of 3-[[4-[3-[[amino-(ethenylamino)methylidene]amino]propylamino]-3-[3-[(6-aminopyridine-3-carbonyl)amino]propoxy]-5-methanimidoylbenzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;2-methanimidoylbenzenesulfonic acid?

3-[[4-[3-[[amino-(ethenylamino)methylidene]amino]propylamino]-3-[3-[(6-aminopyridine-3-carbonyl)amino]propoxy]-5-methanimidoylbenzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;2-methanimidoylbenzenesulfonic acid has a molecular weight of 936.09 g/mol, XLogP of 2.73, 22 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-[[amino-(ethenylamino)methylidene]amino]propylamino]-3-[3-[(6-aminopyridine-3-carbonyl)amino]propoxy]-5-methanimidoylbenzoyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;2-methanimidoylbenzenesulfonic acid is sourced from PubChem (CID 142103613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).