3-hydroxy-5-[4-[[4-[(7-hydroxy-5-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid

C37H30N4O11S2 — CID 23348045

IUPAC3-hydroxy-5-[4-[[4-[(7-hydroxy-5-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid
SMILESCc1cc(Nc2cccc3c(S(=O)(=O)O)cc(O)cc23)ccc1C(=O)NC(=O)NC(=O)c1ccc(Nc2cccc3c(S(=O)(=O)O)cc(O)cc23)cc1C
InChIInChI=1S/C37H30N4O11S2/c1-19-13-21(38-31-7-3-5-27-29(31)15-23(42)17-33(27)53(47,48)49)9-11-25(19)35(44)40-37(46)41-36(45)26-12-10-22(14-20(26)2)39-32-8-4-6-28-30(32)16-24(43)18-34(28)54(50,51)52/h3-18,38-39,42-43H,1-2H3,(H,47,48,49)(H,50,51,52)(H2,40,41,44,45,46)
InChIKeyPLBKNUGIAOVEFA-UHFFFAOYSA-N
MW770.80 g/mol
LogP6.28
Rot. Bonds8

About 3-hydroxy-5-[4-[[4-[(7-hydroxy-5-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid

3-hydroxy-5-[4-[[4-[(7-hydroxy-5-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid (PubChem CID 23348045) has the molecular formula C37H30N4O11S2 and a molecular weight of 770.80 g/mol. Its IUPAC name is 3-hydroxy-5-[4-[[4-[(7-hydroxy-5-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name3-hydroxy-5-[4-[[4-[(7-hydroxy-5-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid
PubChem CID23348045
Molecular FormulaC37H30N4O11S2
Molecular Weight770.80 g/mol
Exact Mass770.14
IUPAC Name3-hydroxy-5-[4-[[4-[(7-hydroxy-5-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid
SMILESCc1cc(Nc2cccc3c(S(=O)(=O)O)cc(O)cc23)ccc1C(=O)NC(=O)NC(=O)c1ccc(Nc2cccc3c(S(=O)(=O)O)cc(O)cc23)cc1C
InChIInChI=1S/C37H30N4O11S2/c1-19-13-21(38-31-7-3-5-27-29(31)15-23(42)17-33(27)53(47,48)49)9-11-25(19)35(44)40-37(46)41-36(45)26-12-10-22(14-20(26)2)39-32-8-4-6-28-30(32)16-24(43)18-34(28)54(50,51)52/h3-18,38-39,42-43H,1-2H3,(H,47,48,49)(H,50,51,52)(H2,40,41,44,45,46)
InChIKeyPLBKNUGIAOVEFA-UHFFFAOYSA-N
XLogP6.28
TPSA248.53 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500770.80
LogP ≤ 56.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

8-hydroxy-4-[4-[[4-[(5-hydroxy-4-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid
CID 20564641
1-hydroxy-5-[5-[[3-[(5-hydroxy-6-sulfonaphthalen-1-yl)amino]-4-methylbenzoyl]carbamoylcarbamoyl]-2-methylanilino]naphthalene-2-sulfonic acid
CID 20564502
4-hydroxy-8-(4-sulfoanilino)naphthalene-2-sulfonic acid
CID 139603980
5-(methylamino)naphthalene-1,3-disulfonic acid
CID 20626794
5-hydroxy-6-[[5-[[2-[3-[(1-hydroxy-5-sulfonaphthalen-2-yl)carbamoyl]-4-methylanilino]-2-oxoacetyl]amino]-2-methylbenzoyl]amino]naphthalene-1-sulfonic acid
CID 88689422
4-hydroxy-3-[[5-[[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]-4-methylphenyl]carbamoylamino]-2-methylbenzoyl]amino]naphthalene-2-sulfonic acid
CID 54299933
3,5-dimethylnaphthalene-1-sulfonic acid
CID 54368357
3-[[4-[(4,8-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,5-disulfonic acid
CID 21053518
3-[[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 20677980
CID 171342060
CID 171342060
6-hydroxy-4-[[4-[[2-[4-[(7-hydroxy-4-sulfonaphthalen-1-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid
CID 23312698
4-anilinonaphthalene-1-sulfonic acid
CID 23333412

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[4-[[4-[(7-hydroxy-5-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid?
The IUPAC name of 3-hydroxy-5-[4-[[4-[(7-hydroxy-5-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid (CID 23348045) is 3-hydroxy-5-[4-[[4-[(7-hydroxy-5-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid.
What is the SMILES notation for 3-hydroxy-5-[4-[[4-[(7-hydroxy-5-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid?
The canonical SMILES for 3-hydroxy-5-[4-[[4-[(7-hydroxy-5-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid is Cc1cc(Nc2cccc3c(S(=O)(=O)O)cc(O)cc23)ccc1C(=O)NC(=O)NC(=O)c1ccc(Nc2cccc3c(S(=O)(=O)O)cc(O)cc23)cc1C.
What is the InChIKey of 3-hydroxy-5-[4-[[4-[(7-hydroxy-5-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid?
The InChIKey is PLBKNUGIAOVEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N4O11S2/c1-19-13-21(38-31-7-3-5-27-29(31)15-23(42)17-33(27)53(47,48)49)9-11-25(19)35(44)40-37(46)41-36(45)26-12-10-22(14-20(26)2)39-32-8-4-6-28-30(32)16-24(43)18-34(28)54(50,51)52/h3-18,38-39,42-43H,1-2H3,(H,47,48,49)(H,50,51,52)(H2,40,41,44,45,46).
What are the key properties of 3-hydroxy-5-[4-[[4-[(7-hydroxy-5-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid?
3-hydroxy-5-[4-[[4-[(7-hydroxy-5-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid has a molecular weight of 770.80 g/mol, XLogP of 6.28, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[4-[[4-[(7-hydroxy-5-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 23348045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).