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

C32H31N5O10S3 — CID 163623851

IUPAC4-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
SMILESCSC1CC(=O)N(CCC(=O)Nc2ccc(-c3ccc(/N=N/c4ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c5c4O)c(C)c3)cc2C)C1=O
InChIInChI=1S/C32H31N5O10S3/c1-16-12-18(4-7-21(16)34-27(38)10-11-37-28(39)14-24(48-3)32(37)41)19-5-8-22(17(2)13-19)35-36-23-9-6-20-25(49(42,43)44)15-26(50(45,46)47)30(33)29(20)31(23)40/h4-9,12-13,15,24,40H,10-11,14,33H2,1-3H3,(H,34,38)(H,42,43,44)(H,45,46,47)/b36-35+
InChIKeyHQKKIVWZPWPPFR-ULDVOPSXSA-N
MW741.83 g/mol
LogP5.14
Rot. Bonds10

About 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

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 (PubChem CID 163623851) has the molecular formula C32H31N5O10S3 and a molecular weight of 741.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID163623851
Molecular FormulaC32H31N5O10S3
Molecular Weight741.83 g/mol
Exact Mass741.12
IUPAC Name4-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
SMILESCSC1CC(=O)N(CCC(=O)Nc2ccc(-c3ccc(/N=N/c4ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c5c4O)c(C)c3)cc2C)C1=O
InChIInChI=1S/C32H31N5O10S3/c1-16-12-18(4-7-21(16)34-27(38)10-11-37-28(39)14-24(48-3)32(37)41)19-5-8-22(17(2)13-19)35-36-23-9-6-20-25(49(42,43)44)15-26(50(45,46)47)30(33)29(20)31(23)40/h4-9,12-13,15,24,40H,10-11,14,33H2,1-3H3,(H,34,38)(H,42,43,44)(H,45,46,47)/b36-35+
InChIKeyHQKKIVWZPWPPFR-ULDVOPSXSA-N
XLogP5.14
TPSA246.19 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.83
LogP ≤ 55.14
H-Bond Donors ≤ 55
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'}

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Related Compounds

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
4-amino-6-[[4-[4-(butanoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
CID 155428891
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
4-amino-6-[[4-[4-(carboniodidoylamino)-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
CID 145397743
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
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
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
2-[[[(4S)-4-[[(4R)-11-[[2-[1-[3-[[(5R)-6-[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-6-oxo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]amino]-4-carboxy-6-oxoundecanoyl]amino]-4-carboxybutoxy]-hydroxyphosphoryl]methyl]pentanedioic acid
CID 160968776
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-(6-azidohexanoylamino)phenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
CID 176887530
4-amino-5-hydroxy-6-[[2-methyl-4-(3-methyl-4-propan-2-ylphenyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 168758890

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSC1CC(=O)N(CCC(=O)Nc2ccc(-c3ccc(/N=N/c4ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c5c4O)c(C)c3)cc2C)C1=O.
What is the InChIKey of 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?
The InChIKey is HQKKIVWZPWPPFR-ULDVOPSXSA-N. The full InChI is InChI=1S/C32H31N5O10S3/c1-16-12-18(4-7-21(16)34-27(38)10-11-37-28(39)14-24(48-3)32(37)41)19-5-8-22(17(2)13-19)35-36-23-9-6-20-25(49(42,43)44)15-26(50(45,46)47)30(33)29(20)31(23)40/h4-9,12-13,15,24,40H,10-11,14,33H2,1-3H3,(H,34,38)(H,42,43,44)(H,45,46,47)/b36-35+.
What are the key properties of 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?
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 has a molecular weight of 741.83 g/mol, XLogP of 5.14, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163623851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).