2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoylamino]-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

C82H91F3N11O20S4+ — CID 123850503

IUPAC2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoylamino]-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(CCC(=O)NC(CCCCNC(=O)CCc1ccc(OC2=C(C=CC3=[N+](CCC(C)S(=O)(=O)O)c4ccc5cc(S(=O)(=O)O)ccc5c4C3(C)C)CCCC2=CC=C2N(CCC(C)S(=O)(=O)O)c3ccc4cc(S(=O)(=O)O)ccc4c3C2(C)C)cc1)C(=O)O)NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C82H90F3N11O20S4/c1-47(89-75(99)53-18-24-57(25-19-53)96(78(103)82(83,84)85)46-56-45-88-74-72(90-56)76(100)93-79(86)92-74)14-36-69(98)91-63(77(101)102)13-8-9-40-87-68(97)37-17-50-15-26-58(27-16-50)116-73-51(22-34-66-80(4,5)70-61-30-28-59(119(110,111)112)43-54(61)20-32-64(70)94(66)41-38-48(2)117(104,105)106)11-10-12-52(73)23-35-67-81(6,7)71-62-31-29-60(120(113,114)115)44-55(62)21-33-65(71)95(67)42-39-49(3)118(107,108)109/h15-16,18-35,43-45,47-49,63H,8-14,17,36-42,46H2,1-7H3,(H10-,86,87,88,89,91,92,93,97,98,99,100,101,102,104,105,106,107,108,109,110,111,112,113,114,115)/p+1
InChIKeyUFFOGTLYCMQDIU-UHFFFAOYSA-O
MW1735.95 g/mol
LogP10.97
Rot. Bonds33

About 2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoylamino]-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]pentanoylamino]-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 123850503) has the molecular formula C82H91F3N11O20S4+ and a molecular weight of 1735.95 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]pentanoylamino]-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]pentanoylamino]-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 CID123850503
Molecular FormulaC82H91F3N11O20S4+
Molecular Weight1735.95 g/mol
Exact Mass1734.53
IUPAC Name2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoylamino]-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(CCC(=O)NC(CCCCNC(=O)CCc1ccc(OC2=C(C=CC3=[N+](CCC(C)S(=O)(=O)O)c4ccc5cc(S(=O)(=O)O)ccc5c4C3(C)C)CCCC2=CC=C2N(CCC(C)S(=O)(=O)O)c3ccc4cc(S(=O)(=O)O)ccc4c3C2(C)C)cc1)C(=O)O)NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C82H90F3N11O20S4/c1-47(89-75(99)53-18-24-57(25-19-53)96(78(103)82(83,84)85)46-56-45-88-74-72(90-56)76(100)93-79(86)92-74)14-36-69(98)91-63(77(101)102)13-8-9-40-87-68(97)37-17-50-15-26-58(27-16-50)116-73-51(22-34-66-80(4,5)70-61-30-28-59(119(110,111)112)43-54(61)20-32-64(70)94(66)41-38-48(2)117(104,105)106)11-10-12-52(73)23-35-67-81(6,7)71-62-31-29-60(120(113,114)115)44-55(62)21-33-65(71)95(67)42-39-49(3)118(107,108)109/h15-16,18-35,43-45,47-49,63H,8-14,17,36-42,46H2,1-7H3,(H10-,86,87,88,89,91,92,93,97,98,99,100,101,102,104,105,106,107,108,109,110,111,112,113,114,115)/p+1
InChIKeyUFFOGTLYCMQDIU-UHFFFAOYSA-O
XLogP10.97
TPSA475.42 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds33
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001735.95
LogP ≤ 510.97
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

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]pentanoylamino]-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]pentanoylamino]-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]pentanoylamino]-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 123850503) is 2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoylamino]-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]pentanoylamino]-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]pentanoylamino]-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(CCC(=O)NC(CCCCNC(=O)CCc1ccc(OC2=C(C=CC3=[N+](CCC(C)S(=O)(=O)O)c4ccc5cc(S(=O)(=O)O)ccc5c4C3(C)C)CCCC2=CC=C2N(CCC(C)S(=O)(=O)O)c3ccc4cc(S(=O)(=O)O)ccc4c3C2(C)C)cc1)C(=O)O)NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoylamino]-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 UFFOGTLYCMQDIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C82H90F3N11O20S4/c1-47(89-75(99)53-18-24-57(25-19-53)96(78(103)82(83,84)85)46-56-45-88-74-72(90-56)76(100)93-79(86)92-74)14-36-69(98)91-63(77(101)102)13-8-9-40-87-68(97)37-17-50-15-26-58(27-16-50)116-73-51(22-34-66-80(4,5)70-61-30-28-59(119(110,111)112)43-54(61)20-32-64(70)94(66)41-38-48(2)117(104,105)106)11-10-12-52(73)23-35-67-81(6,7)71-62-31-29-60(120(113,114)115)44-55(62)21-33-65(71)95(67)42-39-49(3)118(107,108)109/h15-16,18-35,43-45,47-49,63H,8-14,17,36-42,46H2,1-7H3,(H10-,86,87,88,89,91,92,93,97,98,99,100,101,102,104,105,106,107,108,109,110,111,112,113,114,115)/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]pentanoylamino]-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]pentanoylamino]-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 1735.95 g/mol, XLogP of 10.97, 33 rotatable bonds, 10 hydrogen bond donors, and 20 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]pentanoylamino]-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 123850503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).