2-[(2Z)-2-[[2-[(5E)-5-[[4-[2-[3-carbamoyl-2-hydroxy-4-methyl-6-oxo-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-1-pyridinyl]ethylamino]-6-fluoro-1,3,5-triazin-2-yl]imino]-6-oxo-3-sulfocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper

C40H36CuFN13O21S5 — CID 135621675

IUPAC2-[(2Z)-2-[[2-[(5E)-5-[[4-[2-[3-carbamoyl-2-hydroxy-4-methyl-6-oxo-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-1-pyridinyl]ethylamino]-6-fluoro-1,3,5-triazin-2-yl]imino]-6-oxo-3-sulfocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper
SMILESCc1c(C(N)=O)c(O)n(CCNc2nc(F)nc(/N=C3\C=C(S(=O)(=O)O)C=C(NN/C(=N\Nc4cc(S(=O)(=O)O)ccc4C(=O)O)c4ccccc4)C3=O)n2)c(=O)c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1S(=O)(=O)O.[Cu]
InChIInChI=1S/C40H36FN13O21S5.Cu/c1-19-30(33(42)56)35(57)54(36(58)31(19)51-48-25-10-8-21(18-29(25)79(69,70)71)76(61,62)14-13-75-80(72,73)74)12-11-43-39-45-38(41)46-40(47-39)44-27-16-23(78(66,67)68)17-28(32(27)55)50-53-34(20-5-3-2-4-6-20)52-49-26-15-22(77(63,64)65)7-9-24(26)37(59)60;/h2-10,15-18,49-50,57H,11-14H2,1H3,(H2,42,56)(H,52,53)(H,59,60)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,43,45,46,47);/b44-27+,51-48+;
InChIKeyNGHDVLLGBQOBLM-YKOZPOTISA-N
MW1277.68 g/mol
LogP0.47
Rot. Bonds22

About 2-[(2Z)-2-[[2-[(5E)-5-[[4-[2-[3-carbamoyl-2-hydroxy-4-methyl-6-oxo-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-1-pyridinyl]ethylamino]-6-fluoro-1,3,5-triazin-2-yl]imino]-6-oxo-3-sulfocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper

2-[(2Z)-2-[[2-[(5E)-5-[[4-[2-[3-carbamoyl-2-hydroxy-4-methyl-6-oxo-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-1-pyridinyl]ethylamino]-6-fluoro-1,3,5-triazin-2-yl]imino]-6-oxo-3-sulfocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper (PubChem CID 135621675) has the molecular formula C40H36CuFN13O21S5 and a molecular weight of 1277.68 g/mol. Its IUPAC name is 2-[(2Z)-2-[[2-[(5E)-5-[[4-[2-[3-carbamoyl-2-hydroxy-4-methyl-6-oxo-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-1-pyridinyl]ethylamino]-6-fluoro-1,3,5-triazin-2-yl]imino]-6-oxo-3-sulfocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper.

Molecular Properties

Compound Name2-[(2Z)-2-[[2-[(5E)-5-[[4-[2-[3-carbamoyl-2-hydroxy-4-methyl-6-oxo-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-1-pyridinyl]ethylamino]-6-fluoro-1,3,5-triazin-2-yl]imino]-6-oxo-3-sulfocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper
PubChem CID135621675
Molecular FormulaC40H36CuFN13O21S5
Molecular Weight1277.68 g/mol
Exact Mass1276.00
IUPAC Name2-[(2Z)-2-[[2-[(5E)-5-[[4-[2-[3-carbamoyl-2-hydroxy-4-methyl-6-oxo-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-1-pyridinyl]ethylamino]-6-fluoro-1,3,5-triazin-2-yl]imino]-6-oxo-3-sulfocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper
SMILESCc1c(C(N)=O)c(O)n(CCNc2nc(F)nc(/N=C3\C=C(S(=O)(=O)O)C=C(NN/C(=N\Nc4cc(S(=O)(=O)O)ccc4C(=O)O)c4ccccc4)C3=O)n2)c(=O)c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1S(=O)(=O)O.[Cu]
InChIInChI=1S/C40H36FN13O21S5.Cu/c1-19-30(33(42)56)35(57)54(36(58)31(19)51-48-25-10-8-21(18-29(25)79(69,70)71)76(61,62)14-13-75-80(72,73)74)12-11-43-39-45-38(41)46-40(47-39)44-27-16-23(78(66,67)68)17-28(32(27)55)50-53-34(20-5-3-2-4-6-20)52-49-26-15-22(77(63,64)65)7-9-24(26)37(59)60;/h2-10,15-18,49-50,57H,11-14H2,1H3,(H2,42,56)(H,52,53)(H,59,60)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,43,45,46,47);/b44-27+,51-48+;
InChIKeyNGHDVLLGBQOBLM-YKOZPOTISA-N
XLogP0.47
TPSA536.77 Ų
H-Bond Donors11
H-Bond Acceptors27
Rotatable Bonds22
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001277.68
LogP ≤ 50.47
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_acid_A(19)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}

Analyze 2-[(2Z)-2-[[2-[(5E)-5-[[4-[2-[3-carbamoyl-2-hydroxy-4-methyl-6-oxo-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-1-pyridinyl]ethylamino]-6-fluoro-1,3,5-triazin-2-yl]imino]-6-oxo-3-sulfocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[2-[(5E)-5-[[4-[2-[3-carbamoyl-2-hydroxy-4-methyl-6-oxo-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-1-pyridinyl]ethylamino]-6-fluoro-1,3,5-triazin-2-yl]imino]-6-oxo-3-sulfocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper?
The IUPAC name of 2-[(2Z)-2-[[2-[(5E)-5-[[4-[2-[3-carbamoyl-2-hydroxy-4-methyl-6-oxo-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-1-pyridinyl]ethylamino]-6-fluoro-1,3,5-triazin-2-yl]imino]-6-oxo-3-sulfocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper (CID 135621675) is 2-[(2Z)-2-[[2-[(5E)-5-[[4-[2-[3-carbamoyl-2-hydroxy-4-methyl-6-oxo-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-1-pyridinyl]ethylamino]-6-fluoro-1,3,5-triazin-2-yl]imino]-6-oxo-3-sulfocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper.
What is the SMILES notation for 2-[(2Z)-2-[[2-[(5E)-5-[[4-[2-[3-carbamoyl-2-hydroxy-4-methyl-6-oxo-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-1-pyridinyl]ethylamino]-6-fluoro-1,3,5-triazin-2-yl]imino]-6-oxo-3-sulfocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper?
The canonical SMILES for 2-[(2Z)-2-[[2-[(5E)-5-[[4-[2-[3-carbamoyl-2-hydroxy-4-methyl-6-oxo-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-1-pyridinyl]ethylamino]-6-fluoro-1,3,5-triazin-2-yl]imino]-6-oxo-3-sulfocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper is Cc1c(C(N)=O)c(O)n(CCNc2nc(F)nc(/N=C3\C=C(S(=O)(=O)O)C=C(NN/C(=N\Nc4cc(S(=O)(=O)O)ccc4C(=O)O)c4ccccc4)C3=O)n2)c(=O)c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1S(=O)(=O)O.[Cu].
What is the InChIKey of 2-[(2Z)-2-[[2-[(5E)-5-[[4-[2-[3-carbamoyl-2-hydroxy-4-methyl-6-oxo-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-1-pyridinyl]ethylamino]-6-fluoro-1,3,5-triazin-2-yl]imino]-6-oxo-3-sulfocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper?
The InChIKey is NGHDVLLGBQOBLM-YKOZPOTISA-N. The full InChI is InChI=1S/C40H36FN13O21S5.Cu/c1-19-30(33(42)56)35(57)54(36(58)31(19)51-48-25-10-8-21(18-29(25)79(69,70)71)76(61,62)14-13-75-80(72,73)74)12-11-43-39-45-38(41)46-40(47-39)44-27-16-23(78(66,67)68)17-28(32(27)55)50-53-34(20-5-3-2-4-6-20)52-49-26-15-22(77(63,64)65)7-9-24(26)37(59)60;/h2-10,15-18,49-50,57H,11-14H2,1H3,(H2,42,56)(H,52,53)(H,59,60)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,43,45,46,47);/b44-27+,51-48+;.
What are the key properties of 2-[(2Z)-2-[[2-[(5E)-5-[[4-[2-[3-carbamoyl-2-hydroxy-4-methyl-6-oxo-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-1-pyridinyl]ethylamino]-6-fluoro-1,3,5-triazin-2-yl]imino]-6-oxo-3-sulfocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper?
2-[(2Z)-2-[[2-[(5E)-5-[[4-[2-[3-carbamoyl-2-hydroxy-4-methyl-6-oxo-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-1-pyridinyl]ethylamino]-6-fluoro-1,3,5-triazin-2-yl]imino]-6-oxo-3-sulfocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper has a molecular weight of 1277.68 g/mol, XLogP of 0.47, 22 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[[2-[(5E)-5-[[4-[2-[3-carbamoyl-2-hydroxy-4-methyl-6-oxo-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-1-pyridinyl]ethylamino]-6-fluoro-1,3,5-triazin-2-yl]imino]-6-oxo-3-sulfocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethylidene]hydrazinyl]-4-sulfobenzoic acid;copper is sourced from PubChem (CID 135621675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).