XU3

(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chlorothiophen-2-yl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide

Created: 2010-10-15
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count2
Bond Count61
Aromatic Bond Count11
2D diagram of XU3
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Chemical Component Summary

Name(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chlorothiophen-2-yl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide
Systematic Name (OpenEye OEToolkits)(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chlorothiophen-2-yl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide
FormulaC23 H23 Cl2 N3 O4 S2
Molecular Weight540.482
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04Clc1sc(cc1)C5(C(=O)N4C(C(=O)NC2(C=[N@H])CC2)CC(S(=O)(=O)c3ccccc3Cl)C4)CC5
SMILESCACTVS3.352Clc1sc(cc1)C2(CC2)C(=O)N3C[CH](C[CH]3C(=O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl
SMILESOpenEye OEToolkits1.6.1[H]N=CC1(CC1)NC(=O)C2CC(CN2C(=O)C3(CC3)c4ccc(s4)Cl)S(=O)(=O)c5ccccc5Cl
Canonical SMILESCACTVS3.352 Clc1sc(cc1)C2(CC2)C(=O)N3C[C@@H](C[C@H]3C(=O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl
Canonical SMILESOpenEye OEToolkits1.6.1 [H]/N=C/C1(CC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(CC3)c4ccc(s4)Cl)S(=O)(=O)c5ccccc5Cl
InChIInChI1.03 InChI=1S/C23H23Cl2N3O4S2/c24-15-3-1-2-4-17(15)34(31,32)14-11-16(20(29)27-22(13-26)7-8-22)28(12-14)21(30)23(9-10-23)18-5-6-19(25)33-18/h1-6,13-14,16,26H,7-12H2,(H,27,29)/b26-13+/t14-,16+/m1/s1
InChIKeyInChI1.03 UKVPZPACPGTUIO-UPJLJTPPSA-N