4-amino-2-[[4-[[7-[(2-aminooxysulfonylphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-prop-2-enoxy-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid

C26H25N9O11S2 — CID 136954814

IUPAC4-amino-2-[[4-[[7-[(2-aminooxysulfonylphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-prop-2-enoxy-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid
SMILESC=CCOc1nc(Nc2cc(S(=O)(=O)O)cc3ccc(/N=N/c4ccccc4S(=O)(=O)ON)c(O)c23)nc(NC(CC(N)=O)C(=O)O)n1
InChIInChI=1S/C26H25N9O11S2/c1-2-9-45-26-32-24(31-25(33-26)30-18(23(38)39)12-20(27)36)29-17-11-14(47(40,41)42)10-13-7-8-16(22(37)21(13)17)35-34-15-5-3-4-6-19(15)48(43,44)46-28/h2-8,10-11,18,37H,1,9,12,28H2,(H2,27,36)(H,38,39)(H,40,41,42)(H2,29,30,31,32,33)/b35-34+
InChIKeyXEUZOACHDPFWDA-XAHDOWKMSA-N
MW703.67 g/mol
LogP2.02
Rot. Bonds15

About 4-amino-2-[[4-[[7-[(2-aminooxysulfonylphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-prop-2-enoxy-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid

4-amino-2-[[4-[[7-[(2-aminooxysulfonylphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-prop-2-enoxy-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid (PubChem CID 136954814) has the molecular formula C26H25N9O11S2 and a molecular weight of 703.67 g/mol. Its IUPAC name is 4-amino-2-[[4-[[7-[(2-aminooxysulfonylphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-prop-2-enoxy-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[4-[[7-[(2-aminooxysulfonylphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-prop-2-enoxy-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid
PubChem CID136954814
Molecular FormulaC26H25N9O11S2
Molecular Weight703.67 g/mol
Exact Mass703.11
IUPAC Name4-amino-2-[[4-[[7-[(2-aminooxysulfonylphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-prop-2-enoxy-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid
SMILESC=CCOc1nc(Nc2cc(S(=O)(=O)O)cc3ccc(/N=N/c4ccccc4S(=O)(=O)ON)c(O)c23)nc(NC(CC(N)=O)C(=O)O)n1
InChIInChI=1S/C26H25N9O11S2/c1-2-9-45-26-32-24(31-25(33-26)30-18(23(38)39)12-20(27)36)29-17-11-14(47(40,41)42)10-13-7-8-16(22(37)21(13)17)35-34-15-5-3-4-6-19(15)48(43,44)46-28/h2-8,10-11,18,37H,1,9,12,28H2,(H2,27,36)(H,38,39)(H,40,41,42)(H2,29,30,31,32,33)/b35-34+
InChIKeyXEUZOACHDPFWDA-XAHDOWKMSA-N
XLogP2.02
TPSA321.06 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.67
LogP ≤ 52.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-amino-2-[[4-[[7-[(2-aminooxysulfonylphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-prop-2-enoxy-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid
CID 135587717
5-hydroxy-4-[[4-(2-prop-2-enoyloxyethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide
CID 159941398
4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(4-methylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137253692
5-[[4-chloro-6-[4-[[4-chloro-6-[(8-hydroxy-7-phenyldiazenyl-3-sulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136928837
2-[[8-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 136506832
2-[[8-[[4-amino-6-(carboxymethylamino)-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]benzoic acid;2-methylbutane
CID 142166382
2-[[8-[[4-chloro-6-[3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide
CID 159563675
CID 137239117
CID 137239117
2-[[8-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;3-(methylaminomethyl)aniline
CID 136651150
5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135730769
5-[[4-(4-chloroanilino)-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 177420336
5-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135787835

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[4-[[7-[(2-aminooxysulfonylphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-prop-2-enoxy-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[4-[[7-[(2-aminooxysulfonylphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-prop-2-enoxy-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid (CID 136954814) is 4-amino-2-[[4-[[7-[(2-aminooxysulfonylphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-prop-2-enoxy-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[4-[[7-[(2-aminooxysulfonylphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-prop-2-enoxy-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[4-[[7-[(2-aminooxysulfonylphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-prop-2-enoxy-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid is C=CCOc1nc(Nc2cc(S(=O)(=O)O)cc3ccc(/N=N/c4ccccc4S(=O)(=O)ON)c(O)c23)nc(NC(CC(N)=O)C(=O)O)n1.
What is the InChIKey of 4-amino-2-[[4-[[7-[(2-aminooxysulfonylphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-prop-2-enoxy-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is XEUZOACHDPFWDA-XAHDOWKMSA-N. The full InChI is InChI=1S/C26H25N9O11S2/c1-2-9-45-26-32-24(31-25(33-26)30-18(23(38)39)12-20(27)36)29-17-11-14(47(40,41)42)10-13-7-8-16(22(37)21(13)17)35-34-15-5-3-4-6-19(15)48(43,44)46-28/h2-8,10-11,18,37H,1,9,12,28H2,(H2,27,36)(H,38,39)(H,40,41,42)(H2,29,30,31,32,33)/b35-34+.
What are the key properties of 4-amino-2-[[4-[[7-[(2-aminooxysulfonylphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-prop-2-enoxy-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid?
4-amino-2-[[4-[[7-[(2-aminooxysulfonylphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-prop-2-enoxy-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 703.67 g/mol, XLogP of 2.02, 15 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[4-[[7-[(2-aminooxysulfonylphenyl)diazenyl]-8-hydroxy-3-sulfonaphthalen-1-yl]amino]-6-prop-2-enoxy-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 136954814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).