2-[[5-(2,6-dimethoxyphenyl)-1-[4-[4-(methylamino)-4-oxobutanoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid

C37H44N4O7 — CID 139796066

IUPAC2-[[5-(2,6-dimethoxyphenyl)-1-[4-[4-(methylamino)-4-oxobutanoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
SMILESCNC(=O)CCC(=O)c1ccc(-n2nc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)cc2-c2c(OC)cccc2OC)c(C(C)C)c1
InChIInChI=1S/C37H44N4O7/c1-20(2)26-18-23(30(42)11-12-33(43)38-3)9-10-28(26)41-29(34-31(47-4)7-6-8-32(34)48-5)19-27(40-41)35(44)39-37(36(45)46)24-14-21-13-22(16-24)17-25(37)15-21/h6-10,18-22,24-25H,11-17H2,1-5H3,(H,38,43)(H,39,44)(H,45,46)
InChIKeyKVBAMOCFCMAHRI-UHFFFAOYSA-N
MW656.78 g/mol
LogP5.40
Rot. Bonds12

About 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[4-(methylamino)-4-oxobutanoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid

2-[[5-(2,6-dimethoxyphenyl)-1-[4-[4-(methylamino)-4-oxobutanoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 139796066) has the molecular formula C37H44N4O7 and a molecular weight of 656.78 g/mol. Its IUPAC name is 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[4-(methylamino)-4-oxobutanoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(2,6-dimethoxyphenyl)-1-[4-[4-(methylamino)-4-oxobutanoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
PubChem CID139796066
Molecular FormulaC37H44N4O7
Molecular Weight656.78 g/mol
Exact Mass656.32
IUPAC Name2-[[5-(2,6-dimethoxyphenyl)-1-[4-[4-(methylamino)-4-oxobutanoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
SMILESCNC(=O)CCC(=O)c1ccc(-n2nc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)cc2-c2c(OC)cccc2OC)c(C(C)C)c1
InChIInChI=1S/C37H44N4O7/c1-20(2)26-18-23(30(42)11-12-33(43)38-3)9-10-28(26)41-29(34-31(47-4)7-6-8-32(34)48-5)19-27(40-41)35(44)39-37(36(45)46)24-14-21-13-22(16-24)17-25(37)15-21/h6-10,18-22,24-25H,11-17H2,1-5H3,(H,38,43)(H,39,44)(H,45,46)
InChIKeyKVBAMOCFCMAHRI-UHFFFAOYSA-N
XLogP5.40
TPSA148.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[4-(methylamino)-4-oxobutanoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?
The IUPAC name of 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[4-(methylamino)-4-oxobutanoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid (CID 139796066) is 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[4-(methylamino)-4-oxobutanoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid.
What is the SMILES notation for 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[4-(methylamino)-4-oxobutanoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?
The canonical SMILES for 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[4-(methylamino)-4-oxobutanoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid is CNC(=O)CCC(=O)c1ccc(-n2nc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)cc2-c2c(OC)cccc2OC)c(C(C)C)c1.
What is the InChIKey of 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[4-(methylamino)-4-oxobutanoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?
The InChIKey is KVBAMOCFCMAHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O7/c1-20(2)26-18-23(30(42)11-12-33(43)38-3)9-10-28(26)41-29(34-31(47-4)7-6-8-32(34)48-5)19-27(40-41)35(44)39-37(36(45)46)24-14-21-13-22(16-24)17-25(37)15-21/h6-10,18-22,24-25H,11-17H2,1-5H3,(H,38,43)(H,39,44)(H,45,46).
What are the key properties of 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[4-(methylamino)-4-oxobutanoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?
2-[[5-(2,6-dimethoxyphenyl)-1-[4-[4-(methylamino)-4-oxobutanoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 656.78 g/mol, XLogP of 5.40, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[4-(methylamino)-4-oxobutanoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 139796066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).