dimethyl (2R)-2-[[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]anilino]methyl]benzoyl]amino]pentanedioate

C25H27N3O6S2 — CID 46939467

IUPACdimethyl (2R)-2-[[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]anilino]methyl]benzoyl]amino]pentanedioate
SMILESCOC(=O)CC[C@@H](NC(=O)c1ccc(CNc2cccc(CC3SC(=S)NC3=O)c2)cc1)C(=O)OC
InChIInChI=1S/C25H27N3O6S2/c1-33-21(29)11-10-19(24(32)34-2)27-22(30)17-8-6-15(7-9-17)14-26-18-5-3-4-16(12-18)13-20-23(31)28-25(35)36-20/h3-9,12,19-20,26H,10-11,13-14H2,1-2H3,(H,27,30)(H,28,31,35)/t19-,20?/m1/s1
InChIKeyFPJFCTCVGCFDLR-FIWHBWSRSA-N
MW529.64 g/mol
LogP2.58
Rot. Bonds11

About dimethyl (2R)-2-[[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]anilino]methyl]benzoyl]amino]pentanedioate

dimethyl (2R)-2-[[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]anilino]methyl]benzoyl]amino]pentanedioate (PubChem CID 46939467) has the molecular formula C25H27N3O6S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is dimethyl (2R)-2-[[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]anilino]methyl]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-[[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]anilino]methyl]benzoyl]amino]pentanedioate
PubChem CID46939467
Molecular FormulaC25H27N3O6S2
Molecular Weight529.64 g/mol
Exact Mass529.13
IUPAC Namedimethyl (2R)-2-[[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]anilino]methyl]benzoyl]amino]pentanedioate
SMILESCOC(=O)CC[C@@H](NC(=O)c1ccc(CNc2cccc(CC3SC(=S)NC3=O)c2)cc1)C(=O)OC
InChIInChI=1S/C25H27N3O6S2/c1-33-21(29)11-10-19(24(32)34-2)27-22(30)17-8-6-15(7-9-17)14-26-18-5-3-4-16(12-18)13-20-23(31)28-25(35)36-20/h3-9,12,19-20,26H,10-11,13-14H2,1-2H3,(H,27,30)(H,28,31,35)/t19-,20?/m1/s1
InChIKeyFPJFCTCVGCFDLR-FIWHBWSRSA-N
XLogP2.58
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2R)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
CID 44570511
dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate
CID 52694056
dimethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]pentanedioate
CID 156517255
diethyl 2-[[4-[[(2-amino-4-oxo-3H-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
CID 136609985
dimethyl (2S)-2-[[4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate
CID 169447362
diethyl (2S)-2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioate
CID 90672045
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
dimethyl (2R)-2-[[4-[(2,4-diamino-7-carbamoylpteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 125332374
methyl 4-[(4-chlorobenzoyl)amino]-5-oxoheptanoate
CID 54433742
(2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid
CID 125473444
dimethyl (2S)-2-[(4-amino-2,3,5,6-tetradeuteriobenzoyl)amino]pentanedioate
CID 162641099
N-(2-aminophenyl)-4-[(3-methoxyanilino)methyl]benzamide
CID 22478895

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-[[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]anilino]methyl]benzoyl]amino]pentanedioate?
The IUPAC name of dimethyl (2R)-2-[[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]anilino]methyl]benzoyl]amino]pentanedioate (CID 46939467) is dimethyl (2R)-2-[[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]anilino]methyl]benzoyl]amino]pentanedioate.
What is the SMILES notation for dimethyl (2R)-2-[[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]anilino]methyl]benzoyl]amino]pentanedioate?
The canonical SMILES for dimethyl (2R)-2-[[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]anilino]methyl]benzoyl]amino]pentanedioate is COC(=O)CC[C@@H](NC(=O)c1ccc(CNc2cccc(CC3SC(=S)NC3=O)c2)cc1)C(=O)OC.
What is the InChIKey of dimethyl (2R)-2-[[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]anilino]methyl]benzoyl]amino]pentanedioate?
The InChIKey is FPJFCTCVGCFDLR-FIWHBWSRSA-N. The full InChI is InChI=1S/C25H27N3O6S2/c1-33-21(29)11-10-19(24(32)34-2)27-22(30)17-8-6-15(7-9-17)14-26-18-5-3-4-16(12-18)13-20-23(31)28-25(35)36-20/h3-9,12,19-20,26H,10-11,13-14H2,1-2H3,(H,27,30)(H,28,31,35)/t19-,20?/m1/s1.
What are the key properties of dimethyl (2R)-2-[[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]anilino]methyl]benzoyl]amino]pentanedioate?
dimethyl (2R)-2-[[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]anilino]methyl]benzoyl]amino]pentanedioate has a molecular weight of 529.64 g/mol, XLogP of 2.58, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-[[4-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]anilino]methyl]benzoyl]amino]pentanedioate is sourced from PubChem (CID 46939467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).