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

C38H30N4O12S2 — CID 88689422

IUPAC5-hydroxy-6-[[5-[[2-[3-[(1-hydroxy-5-sulfonaphthalen-2-yl)carbamoyl]-4-methylanilino]-2-oxoacetyl]amino]-2-methylbenzoyl]amino]naphthalene-1-sulfonic acid
SMILESCc1ccc(NC(=O)C(=O)Nc2ccc(C)c(C(=O)Nc3ccc4c(S(=O)(=O)O)cccc4c3O)c2)cc1C(=O)Nc1ccc2c(S(=O)(=O)O)cccc2c1O
InChIInChI=1S/C38H30N4O12S2/c1-19-9-11-21(17-27(19)35(45)41-29-15-13-23-25(33(29)43)5-3-7-31(23)55(49,50)51)39-37(47)38(48)40-22-12-10-20(2)28(18-22)36(46)42-30-16-14-24-26(34(30)44)6-4-8-32(24)56(52,53)54/h3-18,43-44H,1-2H3,(H,39,47)(H,40,48)(H,41,45)(H,42,46)(H,49,50,51)(H,52,53,54)
InChIKeyDTCXWZNMRROZDN-UHFFFAOYSA-N
MW798.81 g/mol
LogP5.60
Rot. Bonds8

About 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

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 (PubChem CID 88689422) has the molecular formula C38H30N4O12S2 and a molecular weight of 798.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-hydroxy-6-[[5-[[2-[3-[(1-hydroxy-5-sulfonaphthalen-2-yl)carbamoyl]-4-methylanilino]-2-oxoacetyl]amino]-2-methylbenzoyl]amino]naphthalene-1-sulfonic acid
PubChem CID88689422
Molecular FormulaC38H30N4O12S2
Molecular Weight798.81 g/mol
Exact Mass798.13
IUPAC Name5-hydroxy-6-[[5-[[2-[3-[(1-hydroxy-5-sulfonaphthalen-2-yl)carbamoyl]-4-methylanilino]-2-oxoacetyl]amino]-2-methylbenzoyl]amino]naphthalene-1-sulfonic acid
SMILESCc1ccc(NC(=O)C(=O)Nc2ccc(C)c(C(=O)Nc3ccc4c(S(=O)(=O)O)cccc4c3O)c2)cc1C(=O)Nc1ccc2c(S(=O)(=O)O)cccc2c1O
InChIInChI=1S/C38H30N4O12S2/c1-19-9-11-21(17-27(19)35(45)41-29-15-13-23-25(33(29)43)5-3-7-31(23)55(49,50)51)39-37(47)38(48)40-22-12-10-20(2)28(18-22)36(46)42-30-16-14-24-26(34(30)44)6-4-8-32(24)56(52,53)54/h3-18,43-44H,1-2H3,(H,39,47)(H,40,48)(H,41,45)(H,42,46)(H,49,50,51)(H,52,53,54)
InChIKeyDTCXWZNMRROZDN-UHFFFAOYSA-N
XLogP5.60
TPSA265.60 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.81
LogP ≤ 55.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-4-[[5-[[2-[3-[(4-hydroxy-3-sulfonaphthalen-1-yl)carbamoyl]-4-methylanilino]-2-oxoacetyl]amino]-2-methylbenzoyl]amino]naphthalene-2-sulfonic acid
CID 88689666
4-hydroxy-3-[[5-[[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]-4-methylphenyl]carbamoylamino]-2-methylbenzoyl]amino]naphthalene-2-sulfonic acid
CID 54299933
CID 173448929
CID 173448929
2-[[3-[[3-[(1,5-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,5-disulfonic acid
CID 21432863
8-hydroxy-7-[[4-[[2-[4-[(1-hydroxy-8-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid
CID 23312807
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
5-hydroxy-6-[[4-[[2-[4-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 23312852
7-hydroxy-4-[[4-[[2-[4-[(6-hydroxy-4-sulfonaphthalen-1-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid
CID 23312780
7-[(2-amino-5-methylbenzoyl)amino]-5-hydroxynaphthalene-1-sulfonic acid
CID 57297081
4-hydroxy-5-[[4-[[2-[4-[(8-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid
CID 88689451
7-[(2-amino-5-methylbenzoyl)amino]-8-hydroxynaphthalene-1-sulfonic acid
CID 57256664
4-hydroxy-5-[[4-[[2-[4-[(8-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid
CID 23312722

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NC(=O)C(=O)Nc2ccc(C)c(C(=O)Nc3ccc4c(S(=O)(=O)O)cccc4c3O)c2)cc1C(=O)Nc1ccc2c(S(=O)(=O)O)cccc2c1O.
What is the InChIKey of 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?
The InChIKey is DTCXWZNMRROZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N4O12S2/c1-19-9-11-21(17-27(19)35(45)41-29-15-13-23-25(33(29)43)5-3-7-31(23)55(49,50)51)39-37(47)38(48)40-22-12-10-20(2)28(18-22)36(46)42-30-16-14-24-26(34(30)44)6-4-8-32(24)56(52,53)54/h3-18,43-44H,1-2H3,(H,39,47)(H,40,48)(H,41,45)(H,42,46)(H,49,50,51)(H,52,53,54).
What are the key properties of 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?
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 has a molecular weight of 798.81 g/mol, XLogP of 5.60, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88689422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).