(1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3-methoxyazetidine-1-carbonyl)cyclopentane-1-carboxylic acid

C22H25N3O7S — CID 66918410

IUPAC(1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3-methoxyazetidine-1-carbonyl)cyclopentane-1-carboxylic acid
SMILESCOC1CN(C(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@@]2(C(=O)O)C2CC2(C#N)C(N)=O)C1
InChIInChI=1S/C22H25N3O7S/c1-32-13-10-25(11-13)18(26)16-7-15(33(30,31)14-5-3-2-4-6-14)8-22(16,20(28)29)17-9-21(17,12-23)19(24)27/h2-6,13,15-17H,7-11H2,1H3,(H2,24,27)(H,28,29)/t15-,16+,17?,21?,22+/m1/s1
InChIKeyGKQJSZFWVRCXNZ-UPMSFJGQSA-N
MW475.52 g/mol
LogP0.18
Rot. Bonds7

About (1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3-methoxyazetidine-1-carbonyl)cyclopentane-1-carboxylic acid

(1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3-methoxyazetidine-1-carbonyl)cyclopentane-1-carboxylic acid (PubChem CID 66918410) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is (1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3-methoxyazetidine-1-carbonyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3-methoxyazetidine-1-carbonyl)cyclopentane-1-carboxylic acid
PubChem CID66918410
Molecular FormulaC22H25N3O7S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Name(1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3-methoxyazetidine-1-carbonyl)cyclopentane-1-carboxylic acid
SMILESCOC1CN(C(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@@]2(C(=O)O)C2CC2(C#N)C(N)=O)C1
InChIInChI=1S/C22H25N3O7S/c1-32-13-10-25(11-13)18(26)16-7-15(33(30,31)14-5-3-2-4-6-14)8-22(16,20(28)29)17-9-21(17,12-23)19(24)27/h2-6,13,15-17H,7-11H2,1H3,(H2,24,27)(H,28,29)/t15-,16+,17?,21?,22+/m1/s1
InChIKeyGKQJSZFWVRCXNZ-UPMSFJGQSA-N
XLogP0.18
TPSA167.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3-methoxyazetidine-1-carbonyl)cyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3-methoxyazetidine-1-carbonyl)cyclopentane-1-carboxylic acid (CID 66918410) is (1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3-methoxyazetidine-1-carbonyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3-methoxyazetidine-1-carbonyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3-methoxyazetidine-1-carbonyl)cyclopentane-1-carboxylic acid is COC1CN(C(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@@]2(C(=O)O)C2CC2(C#N)C(N)=O)C1.
What is the InChIKey of (1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3-methoxyazetidine-1-carbonyl)cyclopentane-1-carboxylic acid?
The InChIKey is GKQJSZFWVRCXNZ-UPMSFJGQSA-N. The full InChI is InChI=1S/C22H25N3O7S/c1-32-13-10-25(11-13)18(26)16-7-15(33(30,31)14-5-3-2-4-6-14)8-22(16,20(28)29)17-9-21(17,12-23)19(24)27/h2-6,13,15-17H,7-11H2,1H3,(H2,24,27)(H,28,29)/t15-,16+,17?,21?,22+/m1/s1.
What are the key properties of (1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3-methoxyazetidine-1-carbonyl)cyclopentane-1-carboxylic acid?
(1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3-methoxyazetidine-1-carbonyl)cyclopentane-1-carboxylic acid has a molecular weight of 475.52 g/mol, XLogP of 0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-4-(benzenesulfonyl)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3-methoxyazetidine-1-carbonyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 66918410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).