[4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethylphenyl]methanesulfonic acid;4-methylbenzenesulfonic acid

C26H33N3O7S2 — CID 87953368

IUPAC[4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethylphenyl]methanesulfonic acid;4-methylbenzenesulfonic acid
SMILESCc1cc(CS(=O)(=O)O)cc(C)c1[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H25N3O4S.C7H8O3S/c1-12-6-14(11-27(24,25)26)7-13(2)18(12)15-8-17(21-10-15)19(23)22-5-3-4-16(22)9-20;1-6-2-4-7(5-3-6)11(8,9)10/h6-7,15-17,21H,3-5,8,10-11H2,1-2H3,(H,24,25,26);2-5H,1H3,(H,8,9,10)/t15-,16-,17-;/m0./s1
InChIKeyDXBPFJKTZOTDQE-FRKSIBALSA-N
MW563.70 g/mol
LogP2.89
Rot. Bonds5

About [4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethylphenyl]methanesulfonic acid;4-methylbenzenesulfonic acid

[4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethylphenyl]methanesulfonic acid;4-methylbenzenesulfonic acid (PubChem CID 87953368) has the molecular formula C26H33N3O7S2 and a molecular weight of 563.70 g/mol. Its IUPAC name is [4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethylphenyl]methanesulfonic acid;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name[4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethylphenyl]methanesulfonic acid;4-methylbenzenesulfonic acid
PubChem CID87953368
Molecular FormulaC26H33N3O7S2
Molecular Weight563.70 g/mol
Exact Mass563.18
IUPAC Name[4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethylphenyl]methanesulfonic acid;4-methylbenzenesulfonic acid
SMILESCc1cc(CS(=O)(=O)O)cc(C)c1[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H25N3O4S.C7H8O3S/c1-12-6-14(11-27(24,25)26)7-13(2)18(12)15-8-17(21-10-15)19(23)22-5-3-4-16(22)9-20;1-6-2-4-7(5-3-6)11(8,9)10/h6-7,15-17,21H,3-5,8,10-11H2,1-2H3,(H,24,25,26);2-5H,1H3,(H,8,9,10)/t15-,16-,17-;/m0./s1
InChIKeyDXBPFJKTZOTDQE-FRKSIBALSA-N
XLogP2.89
TPSA164.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.70
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethylphenyl]methanesulfonic acid;4-methylbenzenesulfonic acid?
The IUPAC name of [4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethylphenyl]methanesulfonic acid;4-methylbenzenesulfonic acid (CID 87953368) is [4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethylphenyl]methanesulfonic acid;4-methylbenzenesulfonic acid.
What is the SMILES notation for [4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethylphenyl]methanesulfonic acid;4-methylbenzenesulfonic acid?
The canonical SMILES for [4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethylphenyl]methanesulfonic acid;4-methylbenzenesulfonic acid is Cc1cc(CS(=O)(=O)O)cc(C)c1[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of [4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethylphenyl]methanesulfonic acid;4-methylbenzenesulfonic acid?
The InChIKey is DXBPFJKTZOTDQE-FRKSIBALSA-N. The full InChI is InChI=1S/C19H25N3O4S.C7H8O3S/c1-12-6-14(11-27(24,25)26)7-13(2)18(12)15-8-17(21-10-15)19(23)22-5-3-4-16(22)9-20;1-6-2-4-7(5-3-6)11(8,9)10/h6-7,15-17,21H,3-5,8,10-11H2,1-2H3,(H,24,25,26);2-5H,1H3,(H,8,9,10)/t15-,16-,17-;/m0./s1.
What are the key properties of [4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethylphenyl]methanesulfonic acid;4-methylbenzenesulfonic acid?
[4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethylphenyl]methanesulfonic acid;4-methylbenzenesulfonic acid has a molecular weight of 563.70 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethylphenyl]methanesulfonic acid;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87953368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).