YJ8

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

Created: 2011-05-19
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count2
Bond Count64
Aromatic Bond Count12
2D diagram of YJ8
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Chemical Component Summary

Name(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-iodophenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide
Systematic Name (OpenEye OEToolkits)(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-iodophenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide
FormulaC25 H25 Cl I N3 O4 S
Molecular Weight625.906
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(I)cc3)CC4)C5
SMILESCACTVS3.370Clc1ccccc1[S](=O)(=O)[CH]2C[CH](N(C2)C(=O)C3(CC3)c4ccc(I)cc4)C(=O)NC5(CC5)C=N
SMILESOpenEye OEToolkits1.7.2c1ccc(c(c1)S(=O)(=O)C2CC(N(C2)C(=O)C3(CC3)c4ccc(cc4)I)C(=O)NC5(CC5)C=N)Cl
Canonical SMILESCACTVS3.370 Clc1ccccc1[S](=O)(=O)[C@@H]2C[C@H](N(C2)C(=O)C3(CC3)c4ccc(I)cc4)C(=O)NC5(CC5)C=N
Canonical SMILESOpenEye OEToolkits1.7.2 c1ccc(c(c1)S(=O)(=O)[C@@H]2C[C@H](N(C2)C(=O)C3(CC3)c4ccc(cc4)I)C(=O)NC5(CC5)C=N)Cl
InChIInChI1.03 InChI=1S/C25H25ClIN3O4S/c26-19-3-1-2-4-21(19)35(33,34)18-13-20(22(31)29-24(15-28)9-10-24)30(14-18)23(32)25(11-12-25)16-5-7-17(27)8-6-16/h1-8,15,18,20,28H,9-14H2,(H,29,31)/b28-15+/t18-,20+/m1/s1
InChIKeyInChI1.03 UYNFQDPYPNDGRC-OIRADOGLSA-N