5-[(3R)-4-(4-phenylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid

C32H33N5O5S — CID 67409991

IUPAC5-[(3R)-4-(4-phenylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid
SMILESCCCc1ccc(CNC(=O)[C@H]2CN(c3cnc(C(=O)O)cn3)CCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C32H33N5O5S/c1-2-6-23-9-11-24(12-10-23)19-35-31(38)29-22-36(30-21-33-28(20-34-30)32(39)40)17-18-37(29)43(41,42)27-15-13-26(14-16-27)25-7-4-3-5-8-25/h3-5,7-16,20-21,29H,2,6,17-19,22H2,1H3,(H,35,38)(H,39,40)/t29-/m1/s1
InChIKeyAHASIYUDNIKBRW-GDLZYMKVSA-N
MW599.71 g/mol
LogP3.99
Rot. Bonds10

About 5-[(3R)-4-(4-phenylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid

5-[(3R)-4-(4-phenylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid (PubChem CID 67409991) has the molecular formula C32H33N5O5S and a molecular weight of 599.71 g/mol. Its IUPAC name is 5-[(3R)-4-(4-phenylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3R)-4-(4-phenylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid
PubChem CID67409991
Molecular FormulaC32H33N5O5S
Molecular Weight599.71 g/mol
Exact Mass599.22
IUPAC Name5-[(3R)-4-(4-phenylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid
SMILESCCCc1ccc(CNC(=O)[C@H]2CN(c3cnc(C(=O)O)cn3)CCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C32H33N5O5S/c1-2-6-23-9-11-24(12-10-23)19-35-31(38)29-22-36(30-21-33-28(20-34-30)32(39)40)17-18-37(29)43(41,42)27-15-13-26(14-16-27)25-7-4-3-5-8-25/h3-5,7-16,20-21,29H,2,6,17-19,22H2,1H3,(H,35,38)(H,39,40)/t29-/m1/s1
InChIKeyAHASIYUDNIKBRW-GDLZYMKVSA-N
XLogP3.99
TPSA132.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.71
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-4-(4-phenylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(3R)-4-(4-phenylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid (CID 67409991) is 5-[(3R)-4-(4-phenylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(3R)-4-(4-phenylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(3R)-4-(4-phenylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid is CCCc1ccc(CNC(=O)[C@H]2CN(c3cnc(C(=O)O)cn3)CCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 5-[(3R)-4-(4-phenylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is AHASIYUDNIKBRW-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H33N5O5S/c1-2-6-23-9-11-24(12-10-23)19-35-31(38)29-22-36(30-21-33-28(20-34-30)32(39)40)17-18-37(29)43(41,42)27-15-13-26(14-16-27)25-7-4-3-5-8-25/h3-5,7-16,20-21,29H,2,6,17-19,22H2,1H3,(H,35,38)(H,39,40)/t29-/m1/s1.
What are the key properties of 5-[(3R)-4-(4-phenylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid?
5-[(3R)-4-(4-phenylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 599.71 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-4-(4-phenylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 67409991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).