(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,5-diiodophenyl]propanoic acid

C33H31I2N3O7S2 — CID 57339772

IUPAC(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,5-diiodophenyl]propanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)N[C@@H](Cc3cc(I)c(OS(=O)(=O)c4cccc5c(N(C)C)cccc45)c(I)c3)C(=O)O)cccc12
InChIInChI=1S/C33H31I2N3O7S2/c1-37(2)28-13-5-11-23-21(28)9-7-15-30(23)46(41,42)36-27(33(39)40)19-20-17-25(34)32(26(35)18-20)45-47(43,44)31-16-8-10-22-24(31)12-6-14-29(22)38(3)4/h5-18,27,36H,19H2,1-4H3,(H,39,40)/t27-/m0/s1
InChIKeyUYXBUNPMAVKNBS-MHZLTWQESA-N
MW899.57 g/mol
LogP6.08
Rot. Bonds11

About (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,5-diiodophenyl]propanoic acid

(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,5-diiodophenyl]propanoic acid (PubChem CID 57339772) has the molecular formula C33H31I2N3O7S2 and a molecular weight of 899.57 g/mol. Its IUPAC name is (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,5-diiodophenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,5-diiodophenyl]propanoic acid
PubChem CID57339772
Molecular FormulaC33H31I2N3O7S2
Molecular Weight899.57 g/mol
Exact Mass898.97
IUPAC Name(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,5-diiodophenyl]propanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)N[C@@H](Cc3cc(I)c(OS(=O)(=O)c4cccc5c(N(C)C)cccc45)c(I)c3)C(=O)O)cccc12
InChIInChI=1S/C33H31I2N3O7S2/c1-37(2)28-13-5-11-23-21(28)9-7-15-30(23)46(41,42)36-27(33(39)40)19-20-17-25(34)32(26(35)18-20)45-47(43,44)31-16-8-10-22-24(31)12-6-14-29(22)38(3)4/h5-18,27,36H,19H2,1-4H3,(H,39,40)/t27-/m0/s1
InChIKeyUYXBUNPMAVKNBS-MHZLTWQESA-N
XLogP6.08
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.57
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxy-3,3-ditritiopropanoic acid
CID 10759723
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid
CID 51049508
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoic acid
CID 14029644
methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-fluorophenyl)propanoate
CID 3720343
methyl (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate
CID 25041921
2-[[2-deuterio-5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoic acid
CID 54431464
cyclohexylazanium;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoate
CID 91872634
5-(dimethylamino)-N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]naphthalene-1-sulfonamide
CID 54562643
diethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanedioate
CID 3860107
methyl (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoate
CID 142152400
(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoic acid
CID 22216410
(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]pentanedioic acid
CID 101017269

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,5-diiodophenyl]propanoic acid?
The IUPAC name of (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,5-diiodophenyl]propanoic acid (CID 57339772) is (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,5-diiodophenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,5-diiodophenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,5-diiodophenyl]propanoic acid is CN(C)c1cccc2c(S(=O)(=O)N[C@@H](Cc3cc(I)c(OS(=O)(=O)c4cccc5c(N(C)C)cccc45)c(I)c3)C(=O)O)cccc12.
What is the InChIKey of (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,5-diiodophenyl]propanoic acid?
The InChIKey is UYXBUNPMAVKNBS-MHZLTWQESA-N. The full InChI is InChI=1S/C33H31I2N3O7S2/c1-37(2)28-13-5-11-23-21(28)9-7-15-30(23)46(41,42)36-27(33(39)40)19-20-17-25(34)32(26(35)18-20)45-47(43,44)31-16-8-10-22-24(31)12-6-14-29(22)38(3)4/h5-18,27,36H,19H2,1-4H3,(H,39,40)/t27-/m0/s1.
What are the key properties of (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,5-diiodophenyl]propanoic acid?
(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,5-diiodophenyl]propanoic acid has a molecular weight of 899.57 g/mol, XLogP of 6.08, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy-3,5-diiodophenyl]propanoic acid is sourced from PubChem (CID 57339772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).