1-[[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]cyclopropane-1-carboxylic acid

C32H29Cl2N7O6S — CID 20757785

IUPAC1-[[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]cyclopropane-1-carboxylic acid
SMILESCC1(Cc2ccc(-c3cncnc3)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCCC3C(=O)NC3(C(=O)O)CC3)n21
InChIInChI=1S/C32H29Cl2N7O6S/c1-31(14-19-4-6-20(7-5-19)21-15-35-18-36-16-21)28(43)40(24-12-22(33)11-23(34)13-24)30-37-17-26(41(30)31)48(46,47)39-10-2-3-25(39)27(42)38-32(8-9-32)29(44)45/h4-7,11-13,15-18,25H,2-3,8-10,14H2,1H3,(H,38,42)(H,44,45)
InChIKeyZYIIKDDFBGYQKQ-UHFFFAOYSA-N
MW710.60 g/mol
LogP4.17
Rot. Bonds9

About 1-[[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]cyclopropane-1-carboxylic acid

1-[[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]cyclopropane-1-carboxylic acid (PubChem CID 20757785) has the molecular formula C32H29Cl2N7O6S and a molecular weight of 710.60 g/mol. Its IUPAC name is 1-[[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]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[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]cyclopropane-1-carboxylic acid
PubChem CID20757785
Molecular FormulaC32H29Cl2N7O6S
Molecular Weight710.60 g/mol
Exact Mass709.13
IUPAC Name1-[[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]cyclopropane-1-carboxylic acid
SMILESCC1(Cc2ccc(-c3cncnc3)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCCC3C(=O)NC3(C(=O)O)CC3)n21
InChIInChI=1S/C32H29Cl2N7O6S/c1-31(14-19-4-6-20(7-5-19)21-15-35-18-36-16-21)28(43)40(24-12-22(33)11-23(34)13-24)30-37-17-26(41(30)31)48(46,47)39-10-2-3-25(39)27(42)38-32(8-9-32)29(44)45/h4-7,11-13,15-18,25H,2-3,8-10,14H2,1H3,(H,38,42)(H,44,45)
InChIKeyZYIIKDDFBGYQKQ-UHFFFAOYSA-N
XLogP4.17
TPSA167.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.60
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[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]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[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]cyclopropane-1-carboxylic acid (CID 20757785) is 1-[[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]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[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]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[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]cyclopropane-1-carboxylic acid is CC1(Cc2ccc(-c3cncnc3)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCCC3C(=O)NC3(C(=O)O)CC3)n21.
What is the InChIKey of 1-[[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]cyclopropane-1-carboxylic acid?
The InChIKey is ZYIIKDDFBGYQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2N7O6S/c1-31(14-19-4-6-20(7-5-19)21-15-35-18-36-16-21)28(43)40(24-12-22(33)11-23(34)13-24)30-37-17-26(41(30)31)48(46,47)39-10-2-3-25(39)27(42)38-32(8-9-32)29(44)45/h4-7,11-13,15-18,25H,2-3,8-10,14H2,1H3,(H,38,42)(H,44,45).
What are the key properties of 1-[[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]cyclopropane-1-carboxylic acid?
1-[[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]cyclopropane-1-carboxylic acid has a molecular weight of 710.60 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[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]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 20757785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).