2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[3-[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]hexanoic acid

C82H89F3N11O22S4+ — CID 123154539

IUPAC2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[3-[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]hexanoic acid
SMILESCC(CCN1C(=CC=C2CCCC(C=CC3=[N+](CCC(C)S(=O)(=O)O)c4ccc5cc(S(=O)(=O)O)ccc5c4C3(C)C)=C2Oc2ccc(CCC(=O)NCCCCC(NC(=O)CCC(NC(=O)c3ccc(N(Cc4cnc5nc(N)[nH]c(=O)c5n4)C(=O)C(F)(F)F)cc3)C(=O)O)C(=O)O)cc2)C(C)(C)c2c1ccc1cc(S(=O)(=O)O)ccc21)S(=O)(=O)O
InChIInChI=1S/C82H88F3N11O22S4/c1-46(119(106,107)108)37-40-94-63-31-18-52-42-57(121(112,113)114)26-28-59(52)69(63)80(3,4)65(94)33-20-49-10-9-11-50(21-34-66-81(5,6)70-60-29-27-58(122(115,116)117)43-53(60)19-32-64(70)95(66)41-38-47(2)120(109,110)111)72(49)118-56-24-13-48(14-25-56)15-35-67(97)87-39-8-7-12-61(76(101)102)90-68(98)36-30-62(77(103)104)91-74(99)51-16-22-55(23-17-51)96(78(105)82(83,84)85)45-54-44-88-73-71(89-54)75(100)93-79(86)92-73/h13-14,16-29,31-34,42-44,46-47,61-62H,7-12,15,30,35-41,45H2,1-6H3,(H11-,86,87,88,90,91,92,93,97,98,99,100,101,102,103,104,106,107,108,109,110,111,112,113,114,115,116,117)/p+1
InChIKeyXAZQNUJIVBDOAH-UHFFFAOYSA-O
MW1765.93 g/mol
LogP10.03
Rot. Bonds34

About 2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[3-[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]hexanoic acid

2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[3-[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]hexanoic acid (PubChem CID 123154539) has the molecular formula C82H89F3N11O22S4+ and a molecular weight of 1765.93 g/mol. Its IUPAC name is 2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[3-[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]hexanoic acid.

Molecular Properties

Compound Name2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[3-[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]hexanoic acid
PubChem CID123154539
Molecular FormulaC82H89F3N11O22S4+
Molecular Weight1765.93 g/mol
Exact Mass1764.50
IUPAC Name2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[3-[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]hexanoic acid
SMILESCC(CCN1C(=CC=C2CCCC(C=CC3=[N+](CCC(C)S(=O)(=O)O)c4ccc5cc(S(=O)(=O)O)ccc5c4C3(C)C)=C2Oc2ccc(CCC(=O)NCCCCC(NC(=O)CCC(NC(=O)c3ccc(N(Cc4cnc5nc(N)[nH]c(=O)c5n4)C(=O)C(F)(F)F)cc3)C(=O)O)C(=O)O)cc2)C(C)(C)c2c1ccc1cc(S(=O)(=O)O)ccc21)S(=O)(=O)O
InChIInChI=1S/C82H88F3N11O22S4/c1-46(119(106,107)108)37-40-94-63-31-18-52-42-57(121(112,113)114)26-28-59(52)69(63)80(3,4)65(94)33-20-49-10-9-11-50(21-34-66-81(5,6)70-60-29-27-58(122(115,116)117)43-53(60)19-32-64(70)95(66)41-38-47(2)120(109,110)111)72(49)118-56-24-13-48(14-25-56)15-35-67(97)87-39-8-7-12-61(76(101)102)90-68(98)36-30-62(77(103)104)91-74(99)51-16-22-55(23-17-51)96(78(105)82(83,84)85)45-54-44-88-73-71(89-54)75(100)93-79(86)92-73/h13-14,16-29,31-34,42-44,46-47,61-62H,7-12,15,30,35-41,45H2,1-6H3,(H11-,86,87,88,90,91,92,93,97,98,99,100,101,102,103,104,106,107,108,109,110,111,112,113,114,115,116,117)/p+1
InChIKeyXAZQNUJIVBDOAH-UHFFFAOYSA-O
XLogP10.03
TPSA512.72 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds34
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001765.93
LogP ≤ 510.03
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[3-[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[3-[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]hexanoic acid?
The IUPAC name of 2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[3-[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]hexanoic acid (CID 123154539) is 2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[3-[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]hexanoic acid.
What is the SMILES notation for 2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[3-[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]hexanoic acid?
The canonical SMILES for 2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[3-[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]hexanoic acid is CC(CCN1C(=CC=C2CCCC(C=CC3=[N+](CCC(C)S(=O)(=O)O)c4ccc5cc(S(=O)(=O)O)ccc5c4C3(C)C)=C2Oc2ccc(CCC(=O)NCCCCC(NC(=O)CCC(NC(=O)c3ccc(N(Cc4cnc5nc(N)[nH]c(=O)c5n4)C(=O)C(F)(F)F)cc3)C(=O)O)C(=O)O)cc2)C(C)(C)c2c1ccc1cc(S(=O)(=O)O)ccc21)S(=O)(=O)O.
What is the InChIKey of 2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[3-[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]hexanoic acid?
The InChIKey is XAZQNUJIVBDOAH-UHFFFAOYSA-O. The full InChI is InChI=1S/C82H88F3N11O22S4/c1-46(119(106,107)108)37-40-94-63-31-18-52-42-57(121(112,113)114)26-28-59(52)69(63)80(3,4)65(94)33-20-49-10-9-11-50(21-34-66-81(5,6)70-60-29-27-58(122(115,116)117)43-53(60)19-32-64(70)95(66)41-38-47(2)120(109,110)111)72(49)118-56-24-13-48(14-25-56)15-35-67(97)87-39-8-7-12-61(76(101)102)90-68(98)36-30-62(77(103)104)91-74(99)51-16-22-55(23-17-51)96(78(105)82(83,84)85)45-54-44-88-73-71(89-54)75(100)93-79(86)92-73/h13-14,16-29,31-34,42-44,46-47,61-62H,7-12,15,30,35-41,45H2,1-6H3,(H11-,86,87,88,90,91,92,93,97,98,99,100,101,102,103,104,106,107,108,109,110,111,112,113,114,115,116,117)/p+1.
What are the key properties of 2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[3-[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]hexanoic acid?
2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[3-[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]hexanoic acid has a molecular weight of 1765.93 g/mol, XLogP of 10.03, 34 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]-6-[3-[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]hexanoic acid is sourced from PubChem (CID 123154539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).