5-[[3-carboxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid

C29H26N6O8S2 — CID 135795845

IUPAC5-[[3-carboxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Cc3ccc(NC(=O)CSc4nc(C)cc(=O)[nH]4)c(C(=O)O)c3)cc2C(=O)O)n1
InChIInChI=1S/C29H26N6O8S2/c1-14-7-22(36)34-28(30-14)44-12-24(38)32-20-5-3-16(10-18(20)26(40)41)9-17-4-6-21(19(11-17)27(42)43)33-25(39)13-45-29-31-15(2)8-23(37)35-29/h3-8,10-11H,9,12-13H2,1-2H3,(H,32,38)(H,33,39)(H,40,41)(H,42,43)(H,30,34,36)(H,31,35,37)
InChIKeyXJFLRVHNQLWZEI-UHFFFAOYSA-N
MW650.70 g/mol
LogP2.92
Rot. Bonds12

About 5-[[3-carboxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid

5-[[3-carboxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 135795845) has the molecular formula C29H26N6O8S2 and a molecular weight of 650.70 g/mol. Its IUPAC name is 5-[[3-carboxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name5-[[3-carboxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID135795845
Molecular FormulaC29H26N6O8S2
Molecular Weight650.70 g/mol
Exact Mass650.13
IUPAC Name5-[[3-carboxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Cc3ccc(NC(=O)CSc4nc(C)cc(=O)[nH]4)c(C(=O)O)c3)cc2C(=O)O)n1
InChIInChI=1S/C29H26N6O8S2/c1-14-7-22(36)34-28(30-14)44-12-24(38)32-20-5-3-16(10-18(20)26(40)41)9-17-4-6-21(19(11-17)27(42)43)33-25(39)13-45-29-31-15(2)8-23(37)35-29/h3-8,10-11H,9,12-13H2,1-2H3,(H,32,38)(H,33,39)(H,40,41)(H,42,43)(H,30,34,36)(H,31,35,37)
InChIKeyXJFLRVHNQLWZEI-UHFFFAOYSA-N
XLogP2.92
TPSA224.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.70
LogP ≤ 52.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 5-[[3-carboxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[2-methyl-4-[[3-methyl-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135795841
N-[2-methoxy-4-[[3-methoxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135795837
2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide
CID 135418814
N-(2,4-dimethylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135399216
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
CID 135399372
ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135552142
N-(2,6-dimethylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135464045
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135412196
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(2-methylpropyl)phenyl]acetamide
CID 135461502
N-(2-amino-5-fluorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135956095
N-(5-bromo-2-pyridinyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135448860
N-[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135795907

Frequently Asked Questions

What is the IUPAC name of 5-[[3-carboxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 5-[[3-carboxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid (CID 135795845) is 5-[[3-carboxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 5-[[3-carboxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 5-[[3-carboxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid is Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Cc3ccc(NC(=O)CSc4nc(C)cc(=O)[nH]4)c(C(=O)O)c3)cc2C(=O)O)n1.
What is the InChIKey of 5-[[3-carboxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is XJFLRVHNQLWZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O8S2/c1-14-7-22(36)34-28(30-14)44-12-24(38)32-20-5-3-16(10-18(20)26(40)41)9-17-4-6-21(19(11-17)27(42)43)33-25(39)13-45-29-31-15(2)8-23(37)35-29/h3-8,10-11H,9,12-13H2,1-2H3,(H,32,38)(H,33,39)(H,40,41)(H,42,43)(H,30,34,36)(H,31,35,37).
What are the key properties of 5-[[3-carboxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid?
5-[[3-carboxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 650.70 g/mol, XLogP of 2.92, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-carboxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]-2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 135795845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).