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

C29H35N5O5S — CID 67408396

IUPAC5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
SMILESCCCc1ccc(CNC(=O)[C@H]2CN(c3cnc(C(=O)O)cn3)CCN2S(=O)(=O)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C29H35N5O5S/c1-3-5-21-7-9-23(10-8-21)17-32-28(35)26-20-33(27-19-30-25(18-31-27)29(36)37)15-16-34(26)40(38,39)24-13-11-22(6-4-2)12-14-24/h7-14,18-19,26H,3-6,15-17,20H2,1-2H3,(H,32,35)(H,36,37)/t26-/m1/s1
InChIKeyAUPZAMPPKLDQMT-AREMUKBSSA-N
MW565.70 g/mol
LogP3.28
Rot. Bonds11

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

5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid (PubChem CID 67408396) has the molecular formula C29H35N5O5S and a molecular weight of 565.70 g/mol. Its IUPAC name is 5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
PubChem CID67408396
Molecular FormulaC29H35N5O5S
Molecular Weight565.70 g/mol
Exact Mass565.24
IUPAC Name5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
SMILESCCCc1ccc(CNC(=O)[C@H]2CN(c3cnc(C(=O)O)cn3)CCN2S(=O)(=O)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C29H35N5O5S/c1-3-5-21-7-9-23(10-8-21)17-32-28(35)26-20-33(27-19-30-25(18-31-27)29(36)37)15-16-34(26)40(38,39)24-13-11-22(6-4-2)12-14-24/h7-14,18-19,26H,3-6,15-17,20H2,1-2H3,(H,32,35)(H,36,37)/t26-/m1/s1
InChIKeyAUPZAMPPKLDQMT-AREMUKBSSA-N
XLogP3.28
TPSA132.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.70
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid (CID 67408396) is 5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid is CCCc1ccc(CNC(=O)[C@H]2CN(c3cnc(C(=O)O)cn3)CCN2S(=O)(=O)c2ccc(CCC)cc2)cc1.
What is the InChIKey of 5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is AUPZAMPPKLDQMT-AREMUKBSSA-N. The full InChI is InChI=1S/C29H35N5O5S/c1-3-5-21-7-9-23(10-8-21)17-32-28(35)26-20-33(27-19-30-25(18-31-27)29(36)37)15-16-34(26)40(38,39)24-13-11-22(6-4-2)12-14-24/h7-14,18-19,26H,3-6,15-17,20H2,1-2H3,(H,32,35)(H,36,37)/t26-/m1/s1.
What are the key properties of 5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 565.70 g/mol, XLogP of 3.28, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 67408396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).