3-[(3R,5S)-1-(benzenesulfonyl)-5-(1-hydroxyethenyl)pyrrolidin-3-yl]oxybenzenecarboximidamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-1-methylsulfonylpyrrolidine-2-carboxylic acid

C32H38N6O9S2 — CID 157140556

IUPAC3-[(3R,5S)-1-(benzenesulfonyl)-5-(1-hydroxyethenyl)pyrrolidin-3-yl]oxybenzenecarboximidamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-1-methylsulfonylpyrrolidine-2-carboxylic acid
SMILES[H]/N=C(\N)c1cccc(O[C@@H]2C[C@@H](C(=C)O)N(S(=O)(=O)c3ccccc3)C2)c1.[H]/N=C(\N)c1cccc(O[C@@H]2C[C@@H](C(=O)O)N(S(C)(=O)=O)C2)c1
InChIInChI=1S/C19H21N3O4S.C13H17N3O5S/c1-13(23)18-11-16(26-15-7-5-6-14(10-15)19(20)21)12-22(18)27(24,25)17-8-3-2-4-9-17;1-22(19,20)16-7-10(6-11(16)13(17)18)21-9-4-2-3-8(5-9)12(14)15/h2-10,16,18,23H,1,11-12H2,(H3,20,21);2-5,10-11H,6-7H2,1H3,(H3,14,15)(H,17,18)/t16-,18+;10-,11+/m11/s1
InChIKeyAKDGLSJOTKNBOI-VXXDDPKJSA-N
MW714.82 g/mol
LogP2.09
Rot. Bonds11

About 3-[(3R,5S)-1-(benzenesulfonyl)-5-(1-hydroxyethenyl)pyrrolidin-3-yl]oxybenzenecarboximidamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-1-methylsulfonylpyrrolidine-2-carboxylic acid

3-[(3R,5S)-1-(benzenesulfonyl)-5-(1-hydroxyethenyl)pyrrolidin-3-yl]oxybenzenecarboximidamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-1-methylsulfonylpyrrolidine-2-carboxylic acid (PubChem CID 157140556) has the molecular formula C32H38N6O9S2 and a molecular weight of 714.82 g/mol. Its IUPAC name is 3-[(3R,5S)-1-(benzenesulfonyl)-5-(1-hydroxyethenyl)pyrrolidin-3-yl]oxybenzenecarboximidamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-1-methylsulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3R,5S)-1-(benzenesulfonyl)-5-(1-hydroxyethenyl)pyrrolidin-3-yl]oxybenzenecarboximidamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-1-methylsulfonylpyrrolidine-2-carboxylic acid
PubChem CID157140556
Molecular FormulaC32H38N6O9S2
Molecular Weight714.82 g/mol
Exact Mass714.21
IUPAC Name3-[(3R,5S)-1-(benzenesulfonyl)-5-(1-hydroxyethenyl)pyrrolidin-3-yl]oxybenzenecarboximidamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-1-methylsulfonylpyrrolidine-2-carboxylic acid
SMILES[H]/N=C(\N)c1cccc(O[C@@H]2C[C@@H](C(=C)O)N(S(=O)(=O)c3ccccc3)C2)c1.[H]/N=C(\N)c1cccc(O[C@@H]2C[C@@H](C(=O)O)N(S(C)(=O)=O)C2)c1
InChIInChI=1S/C19H21N3O4S.C13H17N3O5S/c1-13(23)18-11-16(26-15-7-5-6-14(10-15)19(20)21)12-22(18)27(24,25)17-8-3-2-4-9-17;1-22(19,20)16-7-10(6-11(16)13(17)18)21-9-4-2-3-8(5-9)12(14)15/h2-10,16,18,23H,1,11-12H2,(H3,20,21);2-5,10-11H,6-7H2,1H3,(H3,14,15)(H,17,18)/t16-,18+;10-,11+/m11/s1
InChIKeyAKDGLSJOTKNBOI-VXXDDPKJSA-N
XLogP2.09
TPSA250.49 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.82
LogP ≤ 52.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-1-(benzenesulfonyl)-4-(3-carbamimidoylphenoxy)pyrrolidine-2-carboxylic acid
CID 10157151
4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylic acid
CID 22084737
(2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 10162374
prop-2-enyl (2S,4R)-4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylate
CID 59897327
(2S,4R)-N,1-dibenzyl-4-(3-carbamimidoylphenoxy)-N-methylpyrrolidine-2-carboxamide
CID 10203777
(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)-1-ethylpyrrolidine-2-carboxamide
CID 59897334
[(2R,4S)-1-(benzenesulfonyl)-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 110196831
methyl (2S,4S)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxylate
CID 59908685
1-(4-methoxyphenyl)sulfonyl-4-phenoxy-N-phenylpyrrolidine-2-carboxamide
CID 169284552
(2S)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonylpyrrolidine-2-carboxylic acid
CID 143643438
(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(4-carbamimidoylphenyl)methyl]-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide
CID 10301391
(2S,4S)-1-methyl-4-phenoxypyrrolidine-2-carboxylic acid
CID 58778842

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-1-(benzenesulfonyl)-5-(1-hydroxyethenyl)pyrrolidin-3-yl]oxybenzenecarboximidamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-1-methylsulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 3-[(3R,5S)-1-(benzenesulfonyl)-5-(1-hydroxyethenyl)pyrrolidin-3-yl]oxybenzenecarboximidamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-1-methylsulfonylpyrrolidine-2-carboxylic acid (CID 157140556) is 3-[(3R,5S)-1-(benzenesulfonyl)-5-(1-hydroxyethenyl)pyrrolidin-3-yl]oxybenzenecarboximidamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-1-methylsulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-[(3R,5S)-1-(benzenesulfonyl)-5-(1-hydroxyethenyl)pyrrolidin-3-yl]oxybenzenecarboximidamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-1-methylsulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-[(3R,5S)-1-(benzenesulfonyl)-5-(1-hydroxyethenyl)pyrrolidin-3-yl]oxybenzenecarboximidamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-1-methylsulfonylpyrrolidine-2-carboxylic acid is [H]/N=C(\N)c1cccc(O[C@@H]2C[C@@H](C(=C)O)N(S(=O)(=O)c3ccccc3)C2)c1.[H]/N=C(\N)c1cccc(O[C@@H]2C[C@@H](C(=O)O)N(S(C)(=O)=O)C2)c1.
What is the InChIKey of 3-[(3R,5S)-1-(benzenesulfonyl)-5-(1-hydroxyethenyl)pyrrolidin-3-yl]oxybenzenecarboximidamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-1-methylsulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is AKDGLSJOTKNBOI-VXXDDPKJSA-N. The full InChI is InChI=1S/C19H21N3O4S.C13H17N3O5S/c1-13(23)18-11-16(26-15-7-5-6-14(10-15)19(20)21)12-22(18)27(24,25)17-8-3-2-4-9-17;1-22(19,20)16-7-10(6-11(16)13(17)18)21-9-4-2-3-8(5-9)12(14)15/h2-10,16,18,23H,1,11-12H2,(H3,20,21);2-5,10-11H,6-7H2,1H3,(H3,14,15)(H,17,18)/t16-,18+;10-,11+/m11/s1.
What are the key properties of 3-[(3R,5S)-1-(benzenesulfonyl)-5-(1-hydroxyethenyl)pyrrolidin-3-yl]oxybenzenecarboximidamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-1-methylsulfonylpyrrolidine-2-carboxylic acid?
3-[(3R,5S)-1-(benzenesulfonyl)-5-(1-hydroxyethenyl)pyrrolidin-3-yl]oxybenzenecarboximidamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-1-methylsulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 714.82 g/mol, XLogP of 2.09, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5S)-1-(benzenesulfonyl)-5-(1-hydroxyethenyl)pyrrolidin-3-yl]oxybenzenecarboximidamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-1-methylsulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 157140556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).