6-[[3-[[3,5-bis[(5,7-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]-5-[(5,7-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid

C57H40N6O29S8 — CID 88804635

IUPAC6-[[3-[[3,5-bis[(5,7-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]-5-[(5,7-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid
SMILESO=C(Nc1cc(C(=O)Nc2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)cc(C(=O)Nc2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)c1)Nc1cc(C(=O)Nc2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)cc(C(=O)Nc2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)c1
InChIInChI=1S/C57H40N6O29S8/c64-53(58-35-1-5-45-27(11-35)19-41(93(69,70)71)23-49(45)97(81,82)83)31-9-32(54(65)59-36-2-6-46-28(12-36)20-42(94(72,73)74)24-50(46)98(84,85)86)16-39(15-31)62-57(68)63-40-17-33(55(66)60-37-3-7-47-29(13-37)21-43(95(75,76)77)25-51(47)99(87,88)89)10-34(18-40)56(67)61-38-4-8-48-30(14-38)22-44(96(78,79)80)26-52(48)100(90,91)92/h1-26H,(H,58,64)(H,59,65)(H,60,66)(H,61,67)(H2,62,63,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)
InChIKeyZCLKJLJLKMHABN-UHFFFAOYSA-N
MW1529.50 g/mol
LogP6.93
Rot. Bonds18

About 6-[[3-[[3,5-bis[(5,7-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]-5-[(5,7-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid

6-[[3-[[3,5-bis[(5,7-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]-5-[(5,7-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid (PubChem CID 88804635) has the molecular formula C57H40N6O29S8 and a molecular weight of 1529.50 g/mol. Its IUPAC name is 6-[[3-[[3,5-bis[(5,7-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]-5-[(5,7-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid.

Molecular Properties

Compound Name6-[[3-[[3,5-bis[(5,7-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]-5-[(5,7-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid
PubChem CID88804635
Molecular FormulaC57H40N6O29S8
Molecular Weight1529.50 g/mol
Exact Mass1527.96
IUPAC Name6-[[3-[[3,5-bis[(5,7-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]-5-[(5,7-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid
SMILESO=C(Nc1cc(C(=O)Nc2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)cc(C(=O)Nc2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)c1)Nc1cc(C(=O)Nc2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)cc(C(=O)Nc2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)c1
InChIInChI=1S/C57H40N6O29S8/c64-53(58-35-1-5-45-27(11-35)19-41(93(69,70)71)23-49(45)97(81,82)83)31-9-32(54(65)59-36-2-6-46-28(12-36)20-42(94(72,73)74)24-50(46)98(84,85)86)16-39(15-31)62-57(68)63-40-17-33(55(66)60-37-3-7-47-29(13-37)21-43(95(75,76)77)25-51(47)99(87,88)89)10-34(18-40)56(67)61-38-4-8-48-30(14-38)22-44(96(78,79)80)26-52(48)100(90,91)92/h1-26H,(H,58,64)(H,59,65)(H,60,66)(H,61,67)(H2,62,63,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)
InChIKeyZCLKJLJLKMHABN-UHFFFAOYSA-N
XLogP6.93
TPSA592.49 Ų
H-Bond Donors14
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001529.50
LogP ≤ 56.93
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 6-[[3-[[3,5-bis[(5,7-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]-5-[(5,7-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid with MolForge

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Related Compounds

6-[[3-[[3-[[5-sulfo-7-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 59085170
CID 86736206
CID 86736206
7-[[3-[[3-[[3-[[3-[(6,8-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 11788083
6-[[3-[(5,7-disulfonaphthalen-2-yl)carbamoyl]-5-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 21053589
sodium 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
CID 54608541
6-[[3-[[3-[[3-[[3-[(5,7-disulfonatonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonate;7-[[3-[[3-[[3-[[3-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonate
CID 159377635
6-[[7-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,3-disulfonic acid
CID 21053607
6-[[3-[(6-carboxynaphthalen-2-yl)carbamoyl]-5-sulfobenzoyl]amino]naphthalene-2-carboxylic acid
CID 58716216
6-(ethylamino)naphthalene-1,3-disulfonic acid
CID 139646524
sodium 7-[[4-[[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonic acid
CID 54608675
6-(3-sulfopropylamino)naphthalene-1,3-disulfonic acid
CID 138658139
3-[(3,5-difluorobenzoyl)amino]naphthalene-1-sulfonic acid
CID 139946871

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[[3,5-bis[(5,7-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]-5-[(5,7-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid?
The IUPAC name of 6-[[3-[[3,5-bis[(5,7-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]-5-[(5,7-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid (CID 88804635) is 6-[[3-[[3,5-bis[(5,7-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]-5-[(5,7-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid.
What is the SMILES notation for 6-[[3-[[3,5-bis[(5,7-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]-5-[(5,7-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid?
The canonical SMILES for 6-[[3-[[3,5-bis[(5,7-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]-5-[(5,7-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid is O=C(Nc1cc(C(=O)Nc2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)cc(C(=O)Nc2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)c1)Nc1cc(C(=O)Nc2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)cc(C(=O)Nc2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)c1.
What is the InChIKey of 6-[[3-[[3,5-bis[(5,7-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]-5-[(5,7-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid?
The InChIKey is ZCLKJLJLKMHABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N6O29S8/c64-53(58-35-1-5-45-27(11-35)19-41(93(69,70)71)23-49(45)97(81,82)83)31-9-32(54(65)59-36-2-6-46-28(12-36)20-42(94(72,73)74)24-50(46)98(84,85)86)16-39(15-31)62-57(68)63-40-17-33(55(66)60-37-3-7-47-29(13-37)21-43(95(75,76)77)25-51(47)99(87,88)89)10-34(18-40)56(67)61-38-4-8-48-30(14-38)22-44(96(78,79)80)26-52(48)100(90,91)92/h1-26H,(H,58,64)(H,59,65)(H,60,66)(H,61,67)(H2,62,63,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92).
What are the key properties of 6-[[3-[[3,5-bis[(5,7-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]-5-[(5,7-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid?
6-[[3-[[3,5-bis[(5,7-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]-5-[(5,7-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid has a molecular weight of 1529.50 g/mol, XLogP of 6.93, 18 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[[3,5-bis[(5,7-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]-5-[(5,7-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 88804635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).