4-amino-6-[[4-[4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid

C33H30N6O11S2 — CID 137245368

IUPAC4-amino-6-[[4-[4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
SMILESCc1cc(-c2ccc(NC(=O)CNC(=O)CCN3C(=O)C=CC3=O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O
InChIInChI=1S/C33H30N6O11S2/c1-17-13-19(3-6-22(17)36-28(41)16-35-27(40)11-12-39-29(42)9-10-30(39)43)20-4-7-23(18(2)14-20)37-38-24-8-5-21-25(51(45,46)47)15-26(52(48,49)50)32(34)31(21)33(24)44/h3-10,13-15,44H,11-12,16,34H2,1-2H3,(H,35,40)(H,36,41)(H,45,46,47)(H,48,49,50)/b38-37+
InChIKeyDYRYUAVYUQLJDU-HEFFKOSUSA-N
MW750.77 g/mol
LogP3.69
Rot. Bonds11

About 4-amino-6-[[4-[4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid

4-amino-6-[[4-[4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid (PubChem CID 137245368) has the molecular formula C33H30N6O11S2 and a molecular weight of 750.77 g/mol. Its IUPAC name is 4-amino-6-[[4-[4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-amino-6-[[4-[4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
PubChem CID137245368
Molecular FormulaC33H30N6O11S2
Molecular Weight750.77 g/mol
Exact Mass750.14
IUPAC Name4-amino-6-[[4-[4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
SMILESCc1cc(-c2ccc(NC(=O)CNC(=O)CCN3C(=O)C=CC3=O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O
InChIInChI=1S/C33H30N6O11S2/c1-17-13-19(3-6-22(17)36-28(41)16-35-27(40)11-12-39-29(42)9-10-30(39)43)20-4-7-23(18(2)14-20)37-38-24-8-5-21-25(51(45,46)47)15-26(52(48,49)50)32(34)31(21)33(24)44/h3-10,13-15,44H,11-12,16,34H2,1-2H3,(H,35,40)(H,36,41)(H,45,46,47)(H,48,49,50)/b38-37+
InChIKeyDYRYUAVYUQLJDU-HEFFKOSUSA-N
XLogP3.69
TPSA275.29 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.77
LogP ≤ 53.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-amino-6-[[4-[4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid with MolForge

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Related Compounds

4-amino-6-[[4-[4-(butanoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
CID 155428891
4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 163623851
4-amino-6-[[4-[4-(carboniodidoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
CID 145397743
4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[3-[3-[3-(3-methylbutoxy)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 139544087
5-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 170530788
2-[[2-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-oxoethyl]-[2-[2-[bis(carboxymethyl)amino]ethyl-(1-hydroxy-2-oxoethyl)amino]ethyl]amino]acetic acid;gadolinium
CID 135814555
4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
CID 159048827
4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 172570615
disodium;4-amino-6-[[4-[4-[[2-[2-(2-azidoethoxy)ethoxy]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate
CID 176887522
4-amino-6-[[4-[4-[[8-[[(19S)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-8-oxooctanoyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
CID 163874344
4-amino-5-hydroxy-6-[[2-methyl-4-(3-methyl-4-propan-2-ylphenyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 168758890
4-amino-6-[4-[4-(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)-3-methylphenyl]-2-methylphenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
CID 10010648

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[4-[4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid?
The IUPAC name of 4-amino-6-[[4-[4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid (CID 137245368) is 4-amino-6-[[4-[4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid.
What is the SMILES notation for 4-amino-6-[[4-[4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid?
The canonical SMILES for 4-amino-6-[[4-[4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid is Cc1cc(-c2ccc(NC(=O)CNC(=O)CCN3C(=O)C=CC3=O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O.
What is the InChIKey of 4-amino-6-[[4-[4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid?
The InChIKey is DYRYUAVYUQLJDU-HEFFKOSUSA-N. The full InChI is InChI=1S/C33H30N6O11S2/c1-17-13-19(3-6-22(17)36-28(41)16-35-27(40)11-12-39-29(42)9-10-30(39)43)20-4-7-23(18(2)14-20)37-38-24-8-5-21-25(51(45,46)47)15-26(52(48,49)50)32(34)31(21)33(24)44/h3-10,13-15,44H,11-12,16,34H2,1-2H3,(H,35,40)(H,36,41)(H,45,46,47)(H,48,49,50)/b38-37+.
What are the key properties of 4-amino-6-[[4-[4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid?
4-amino-6-[[4-[4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid has a molecular weight of 750.77 g/mol, XLogP of 3.69, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[4-[4-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid is sourced from PubChem (CID 137245368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).