3-[[1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid

C32H31Cl2N7O6S — CID 20757841

IUPAC3-[[1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)C1CCCN1S(=O)(=O)c1cnc2n1C(C)(Cc1ccc(-c3cncnc3)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C32H31Cl2N7O6S/c1-19(10-28(42)43)38-29(44)26-4-3-9-39(26)48(46,47)27-17-37-31-40(25-12-23(33)11-24(34)13-25)30(45)32(2,41(27)31)14-20-5-7-21(8-6-20)22-15-35-18-36-16-22/h5-8,11-13,15-19,26H,3-4,9-10,14H2,1-2H3,(H,38,44)(H,42,43)
InChIKeyOPMAQVRCQQFSQM-UHFFFAOYSA-N
MW712.62 g/mol
LogP4.42
Rot. Bonds10

About 3-[[1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid

3-[[1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid (PubChem CID 20757841) has the molecular formula C32H31Cl2N7O6S and a molecular weight of 712.62 g/mol. Its IUPAC name is 3-[[1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid
PubChem CID20757841
Molecular FormulaC32H31Cl2N7O6S
Molecular Weight712.62 g/mol
Exact Mass711.14
IUPAC Name3-[[1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)C1CCCN1S(=O)(=O)c1cnc2n1C(C)(Cc1ccc(-c3cncnc3)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C32H31Cl2N7O6S/c1-19(10-28(42)43)38-29(44)26-4-3-9-39(26)48(46,47)27-17-37-31-40(25-12-23(33)11-24(34)13-25)30(45)32(2,41(27)31)14-20-5-7-21(8-6-20)22-15-35-18-36-16-22/h5-8,11-13,15-19,26H,3-4,9-10,14H2,1-2H3,(H,38,44)(H,42,43)
InChIKeyOPMAQVRCQQFSQM-UHFFFAOYSA-N
XLogP4.42
TPSA167.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.62
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of 3-[[1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid (CID 20757841) is 3-[[1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-[[1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-[[1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)C1CCCN1S(=O)(=O)c1cnc2n1C(C)(Cc1ccc(-c3cncnc3)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-[[1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid?
The InChIKey is OPMAQVRCQQFSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2N7O6S/c1-19(10-28(42)43)38-29(44)26-4-3-9-39(26)48(46,47)27-17-37-31-40(25-12-23(33)11-24(34)13-25)30(45)32(2,41(27)31)14-20-5-7-21(8-6-20)22-15-35-18-36-16-22/h5-8,11-13,15-19,26H,3-4,9-10,14H2,1-2H3,(H,38,44)(H,42,43).
What are the key properties of 3-[[1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid?
3-[[1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid has a molecular weight of 712.62 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 20757841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).