5-[[(5R,6R)-5-bromo-6-[2-[2-[4-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]-5-methyl-4-oxo-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]naphthalene-1-sulfonic acid

C46H56BrN7O13S — CID 159775510

IUPAC5-[[(5R,6R)-5-bromo-6-[2-[2-[4-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]-5-methyl-4-oxo-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]naphthalene-1-sulfonic acid
SMILESCN(C)c1ccc(/N=N/c2ccc(C(=O)CCc3cn(CCOCCO[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@](C)(Br)C(=O)CCCNc4cccc5c(S(=O)(=O)O)cccc45)nn3)cc2)cc1
InChIInChI=1S/C46H56BrN7O13S/c1-46(47,40(57)11-6-22-48-36-9-4-8-35-34(36)7-5-10-39(35)68(61,62)63)45(67-44-43(60)42(59)41(58)38(28-55)66-44)65-26-25-64-24-23-54-27-32(51-52-54)18-21-37(56)29-12-14-30(15-13-29)49-50-31-16-19-33(20-17-31)53(2)3/h4-5,7-10,12-17,19-20,27,38,41-45,48,55,58-60H,6,11,18,21-26,28H2,1-3H3,(H,61,62,63)/b50-49+/t38-,41+,42+,43-,44+,45-,46+/m1/s1
InChIKeyNGRKNYLADKYOSC-SDUNHOROSA-N
MW1026.96 g/mol
LogP4.77
Rot. Bonds25

About 5-[[(5R,6R)-5-bromo-6-[2-[2-[4-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]-5-methyl-4-oxo-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]naphthalene-1-sulfonic acid

5-[[(5R,6R)-5-bromo-6-[2-[2-[4-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]-5-methyl-4-oxo-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]naphthalene-1-sulfonic acid (PubChem CID 159775510) has the molecular formula C46H56BrN7O13S and a molecular weight of 1026.96 g/mol. Its IUPAC name is 5-[[(5R,6R)-5-bromo-6-[2-[2-[4-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]-5-methyl-4-oxo-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name5-[[(5R,6R)-5-bromo-6-[2-[2-[4-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]-5-methyl-4-oxo-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]naphthalene-1-sulfonic acid
PubChem CID159775510
Molecular FormulaC46H56BrN7O13S
Molecular Weight1026.96 g/mol
Exact Mass1025.28
IUPAC Name5-[[(5R,6R)-5-bromo-6-[2-[2-[4-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]-5-methyl-4-oxo-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]naphthalene-1-sulfonic acid
SMILESCN(C)c1ccc(/N=N/c2ccc(C(=O)CCc3cn(CCOCCO[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@](C)(Br)C(=O)CCCNc4cccc5c(S(=O)(=O)O)cccc45)nn3)cc2)cc1
InChIInChI=1S/C46H56BrN7O13S/c1-46(47,40(57)11-6-22-48-36-9-4-8-35-34(36)7-5-10-39(35)68(61,62)63)45(67-44-43(60)42(59)41(58)38(28-55)66-44)65-26-25-64-24-23-54-27-32(51-52-54)18-21-37(56)29-12-14-30(15-13-29)49-50-31-16-19-33(20-17-31)53(2)3/h4-5,7-10,12-17,19-20,27,38,41-45,48,55,58-60H,6,11,18,21-26,28H2,1-3H3,(H,61,62,63)/b50-49+/t38-,41+,42+,43-,44+,45-,46+/m1/s1
InChIKeyNGRKNYLADKYOSC-SDUNHOROSA-N
XLogP4.77
TPSA277.05 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.96
LogP ≤ 54.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 5-[[(5R,6R)-5-bromo-6-[2-[2-[4-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]-5-methyl-4-oxo-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]naphthalene-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(5R,6R)-5-bromo-6-[2-[2-[4-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]-5-methyl-4-oxo-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]naphthalene-1-sulfonic acid?
The IUPAC name of 5-[[(5R,6R)-5-bromo-6-[2-[2-[4-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]-5-methyl-4-oxo-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]naphthalene-1-sulfonic acid (CID 159775510) is 5-[[(5R,6R)-5-bromo-6-[2-[2-[4-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]-5-methyl-4-oxo-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]naphthalene-1-sulfonic acid.
What is the SMILES notation for 5-[[(5R,6R)-5-bromo-6-[2-[2-[4-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]-5-methyl-4-oxo-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]naphthalene-1-sulfonic acid?
The canonical SMILES for 5-[[(5R,6R)-5-bromo-6-[2-[2-[4-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]-5-methyl-4-oxo-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]naphthalene-1-sulfonic acid is CN(C)c1ccc(/N=N/c2ccc(C(=O)CCc3cn(CCOCCO[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@](C)(Br)C(=O)CCCNc4cccc5c(S(=O)(=O)O)cccc45)nn3)cc2)cc1.
What is the InChIKey of 5-[[(5R,6R)-5-bromo-6-[2-[2-[4-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]-5-methyl-4-oxo-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]naphthalene-1-sulfonic acid?
The InChIKey is NGRKNYLADKYOSC-SDUNHOROSA-N. The full InChI is InChI=1S/C46H56BrN7O13S/c1-46(47,40(57)11-6-22-48-36-9-4-8-35-34(36)7-5-10-39(35)68(61,62)63)45(67-44-43(60)42(59)41(58)38(28-55)66-44)65-26-25-64-24-23-54-27-32(51-52-54)18-21-37(56)29-12-14-30(15-13-29)49-50-31-16-19-33(20-17-31)53(2)3/h4-5,7-10,12-17,19-20,27,38,41-45,48,55,58-60H,6,11,18,21-26,28H2,1-3H3,(H,61,62,63)/b50-49+/t38-,41+,42+,43-,44+,45-,46+/m1/s1.
What are the key properties of 5-[[(5R,6R)-5-bromo-6-[2-[2-[4-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]-5-methyl-4-oxo-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]naphthalene-1-sulfonic acid?
5-[[(5R,6R)-5-bromo-6-[2-[2-[4-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]-5-methyl-4-oxo-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]naphthalene-1-sulfonic acid has a molecular weight of 1026.96 g/mol, XLogP of 4.77, 25 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5R,6R)-5-bromo-6-[2-[2-[4-[3-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]-5-methyl-4-oxo-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 159775510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).