(1R,2R,3S,5R,6S,7S)-3,7-bis(ethylcarbamoyl)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylic acid

C28H34N4O6 — CID 124815496

IUPAC(1R,2R,3S,5R,6S,7S)-3,7-bis(ethylcarbamoyl)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylic acid
SMILESCCNC(=O)[C@@H]1[C@H](C(=O)O)[C@H](c2ccc(C)cc2)N2[C@H](C(=O)NCC)[C@@H](C(=O)O)[C@H](c3ccc(C)cc3)N12
InChIInChI=1S/C28H34N4O6/c1-5-29-25(33)23-19(27(35)36)21(17-11-7-15(3)8-12-17)32-24(26(34)30-6-2)20(28(37)38)22(31(23)32)18-13-9-16(4)10-14-18/h7-14,19-24H,5-6H2,1-4H3,(H,29,33)(H,30,34)(H,35,36)(H,37,38)/t19-,20+,21-,22-,23-,24-/m0/s1
InChIKeyQFLKFHTWMIHBQK-ZYODCECPSA-N
MW522.60 g/mol
LogP2.04
Rot. Bonds8

About (1R,2R,3S,5R,6S,7S)-3,7-bis(ethylcarbamoyl)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylic acid

(1R,2R,3S,5R,6S,7S)-3,7-bis(ethylcarbamoyl)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylic acid (PubChem CID 124815496) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is (1R,2R,3S,5R,6S,7S)-3,7-bis(ethylcarbamoyl)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,5R,6S,7S)-3,7-bis(ethylcarbamoyl)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylic acid
PubChem CID124815496
Molecular FormulaC28H34N4O6
Molecular Weight522.60 g/mol
Exact Mass522.25
IUPAC Name(1R,2R,3S,5R,6S,7S)-3,7-bis(ethylcarbamoyl)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylic acid
SMILESCCNC(=O)[C@@H]1[C@H](C(=O)O)[C@H](c2ccc(C)cc2)N2[C@H](C(=O)NCC)[C@@H](C(=O)O)[C@H](c3ccc(C)cc3)N12
InChIInChI=1S/C28H34N4O6/c1-5-29-25(33)23-19(27(35)36)21(17-11-7-15(3)8-12-17)32-24(26(34)30-6-2)20(28(37)38)22(31(23)32)18-13-9-16(4)10-14-18/h7-14,19-24H,5-6H2,1-4H3,(H,29,33)(H,30,34)(H,35,36)(H,37,38)/t19-,20+,21-,22-,23-,24-/m0/s1
InChIKeyQFLKFHTWMIHBQK-ZYODCECPSA-N
XLogP2.04
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1R,2R,3S,5R,6S,7S)-3,7-bis(ethylcarbamoyl)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5R,6S,7S)-3,7-bis(ethylcarbamoyl)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylic acid?
The IUPAC name of (1R,2R,3S,5R,6S,7S)-3,7-bis(ethylcarbamoyl)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylic acid (CID 124815496) is (1R,2R,3S,5R,6S,7S)-3,7-bis(ethylcarbamoyl)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylic acid.
What is the SMILES notation for (1R,2R,3S,5R,6S,7S)-3,7-bis(ethylcarbamoyl)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylic acid?
The canonical SMILES for (1R,2R,3S,5R,6S,7S)-3,7-bis(ethylcarbamoyl)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylic acid is CCNC(=O)[C@@H]1[C@H](C(=O)O)[C@H](c2ccc(C)cc2)N2[C@H](C(=O)NCC)[C@@H](C(=O)O)[C@H](c3ccc(C)cc3)N12.
What is the InChIKey of (1R,2R,3S,5R,6S,7S)-3,7-bis(ethylcarbamoyl)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylic acid?
The InChIKey is QFLKFHTWMIHBQK-ZYODCECPSA-N. The full InChI is InChI=1S/C28H34N4O6/c1-5-29-25(33)23-19(27(35)36)21(17-11-7-15(3)8-12-17)32-24(26(34)30-6-2)20(28(37)38)22(31(23)32)18-13-9-16(4)10-14-18/h7-14,19-24H,5-6H2,1-4H3,(H,29,33)(H,30,34)(H,35,36)(H,37,38)/t19-,20+,21-,22-,23-,24-/m0/s1.
What are the key properties of (1R,2R,3S,5R,6S,7S)-3,7-bis(ethylcarbamoyl)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylic acid?
(1R,2R,3S,5R,6S,7S)-3,7-bis(ethylcarbamoyl)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylic acid has a molecular weight of 522.60 g/mol, XLogP of 2.04, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5R,6S,7S)-3,7-bis(ethylcarbamoyl)-1,5-bis(4-methylphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylic acid is sourced from PubChem (CID 124815496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).