2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazole;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-(4-methyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide

C163H203N31O10S4 — CID 159768318

IUPAC2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazole;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-(4-methyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide
SMILESC1=C(c2ccc(-c3ccc(-c4cnc(C5CCCC5)[nH]4)cc3)cc2)CC([C@@H]2CCCN2)=N1.CC1=CN=C([C@@H]2CCCN2C(=O)[C@H](NS(C)(=O)=O)C(C)C)C1.Cc1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@H](NS(C)(=O)=O)C(C)C)[nH]3)cc2)cc1.Cc1ccc(-c2ccc(C3=CN=C([C@@H]4CCCN4C(=O)[C@@H](Nc4nccc(C)n4)C(C)C)C3)cc2)cc1.Cc1ccc(-c2ccc(C3=CN=C([C@@H]4CCCN4C(=O)[C@@H](Nc4nccs4)C(C)C)C3)cc2)cc1.Cc1ccnc(N[C@H](C(=O)N2CCC[C@H]2c2ncc(C)[nH]2)C(C)C)n1.Cc1cnc([C@@H]2CCCN2C(=O)[C@@H](Nc2nccs2)C(C)C)[nH]1
InChIInChI=1S/C31H35N5O.C29H32N4OS.C28H30N4.C26H32N4O3S.C18H26N6O.C16H23N5OS.C15H25N3O3S/c1-20(2)29(35-31-32-16-15-22(4)34-31)30(37)36-17-5-6-28(36)27-18-26(19-33-27)25-13-11-24(12-14-25)23-9-7-21(3)8-10-23;1-19(2)27(32-29-30-14-16-35-29)28(34)33-15-4-5-26(33)25-17-24(18-31-25)23-12-10-22(11-13-23)21-8-6-20(3)7-9-21;1-2-5-23(4-1)28-31-18-27(32-28)22-13-11-20(12-14-22)19-7-9-21(10-8-19)24-16-26(30-17-24)25-6-3-15-29-25;1-17(2)24(29-34(4,32)33)26(31)30-15-5-6-23(30)25-27-16-22(28-25)21-13-11-20(12-14-21)19-9-7-18(3)8-10-19;1-11(2)15(23-18-19-8-7-12(3)22-18)17(25)24-9-5-6-14(24)16-20-10-13(4)21-16;1-10(2)13(20-16-17-6-8-23-16)15(22)21-7-4-5-12(21)14-18-9-11(3)19-14;1-10(2)14(17-22(4,20)21)15(19)18-7-5-6-13(18)12-8-11(3)9-16-12/h7-16,19-20,28-29H,5-6,17-18H2,1-4H3,(H,32,34,35);6-14,16,18-19,26-27H,4-5,15,17H2,1-3H3,(H,30,32);7-14,17-18,23,25,29H,1-6,15-16H2,(H,31,32);7-14,16-17,23-24,29H,5-6,15H2,1-4H3,(H,27,28);7-8,10-11,14-15H,5-6,9H2,1-4H3,(H,20,21)(H,19,22,23);6,8-10,12-13H,4-5,7H2,1-3H3,(H,17,20)(H,18,19);9-10,13-14,17H,5-8H2,1-4H3/t28-,29-;26-,27-;25-;23-,24+;14-,15-;12-,13-;13-,14+/m0000000/s1
InChIKeyNFUDXVCVUQQEIZ-HYQZMMNMSA-N
MW2884.89 g/mol
LogP30.03
Rot. Bonds41

About 2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazole;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-(4-methyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide

2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazole;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-(4-methyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide (PubChem CID 159768318) has the molecular formula C163H203N31O10S4 and a molecular weight of 2884.89 g/mol. Its IUPAC name is 2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazole;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-(4-methyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide.

Molecular Properties

Compound Name2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazole;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-(4-methyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide
PubChem CID159768318
Molecular FormulaC163H203N31O10S4
Molecular Weight2884.89 g/mol
Exact Mass2882.52
IUPAC Name2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazole;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-(4-methyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide
SMILESC1=C(c2ccc(-c3ccc(-c4cnc(C5CCCC5)[nH]4)cc3)cc2)CC([C@@H]2CCCN2)=N1.CC1=CN=C([C@@H]2CCCN2C(=O)[C@H](NS(C)(=O)=O)C(C)C)C1.Cc1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@H](NS(C)(=O)=O)C(C)C)[nH]3)cc2)cc1.Cc1ccc(-c2ccc(C3=CN=C([C@@H]4CCCN4C(=O)[C@@H](Nc4nccc(C)n4)C(C)C)C3)cc2)cc1.Cc1ccc(-c2ccc(C3=CN=C([C@@H]4CCCN4C(=O)[C@@H](Nc4nccs4)C(C)C)C3)cc2)cc1.Cc1ccnc(N[C@H](C(=O)N2CCC[C@H]2c2ncc(C)[nH]2)C(C)C)n1.Cc1cnc([C@@H]2CCCN2C(=O)[C@@H](Nc2nccs2)C(C)C)[nH]1
InChIInChI=1S/C31H35N5O.C29H32N4OS.C28H30N4.C26H32N4O3S.C18H26N6O.C16H23N5OS.C15H25N3O3S/c1-20(2)29(35-31-32-16-15-22(4)34-31)30(37)36-17-5-6-28(36)27-18-26(19-33-27)25-13-11-24(12-14-25)23-9-7-21(3)8-10-23;1-19(2)27(32-29-30-14-16-35-29)28(34)33-15-4-5-26(33)25-17-24(18-31-25)23-12-10-22(11-13-23)21-8-6-20(3)7-9-21;1-2-5-23(4-1)28-31-18-27(32-28)22-13-11-20(12-14-22)19-7-9-21(10-8-19)24-16-26(30-17-24)25-6-3-15-29-25;1-17(2)24(29-34(4,32)33)26(31)30-15-5-6-23(30)25-27-16-22(28-25)21-13-11-20(12-14-21)19-9-7-18(3)8-10-19;1-11(2)15(23-18-19-8-7-12(3)22-18)17(25)24-9-5-6-14(24)16-20-10-13(4)21-16;1-10(2)13(20-16-17-6-8-23-16)15(22)21-7-4-5-12(21)14-18-9-11(3)19-14;1-10(2)14(17-22(4,20)21)15(19)18-7-5-6-13(18)12-8-11(3)9-16-12/h7-16,19-20,28-29H,5-6,17-18H2,1-4H3,(H,32,34,35);6-14,16,18-19,26-27H,4-5,15,17H2,1-3H3,(H,30,32);7-14,17-18,23,25,29H,1-6,15-16H2,(H,31,32);7-14,16-17,23-24,29H,5-6,15H2,1-4H3,(H,27,28);7-8,10-11,14-15H,5-6,9H2,1-4H3,(H,20,21)(H,19,22,23);6,8-10,12-13H,4-5,7H2,1-3H3,(H,17,20)(H,18,19);9-10,13-14,17H,5-8H2,1-4H3/t28-,29-;26-,27-;25-;23-,24+;14-,15-;12-,13-;13-,14+/m0000000/s1
InChIKeyNFUDXVCVUQQEIZ-HYQZMMNMSA-N
XLogP30.03
TPSA515.85 Ų
H-Bond Donors11
H-Bond Acceptors31
Rotatable Bonds41
Heavy Atoms208
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002884.89
LogP ≤ 530.03
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1031

Analyze 2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazole;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-(4-methyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazole;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-(4-methyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide?
The IUPAC name of 2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazole;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-(4-methyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide (CID 159768318) is 2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazole;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-(4-methyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide.
What is the SMILES notation for 2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazole;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-(4-methyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide?
The canonical SMILES for 2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazole;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-(4-methyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide is C1=C(c2ccc(-c3ccc(-c4cnc(C5CCCC5)[nH]4)cc3)cc2)CC([C@@H]2CCCN2)=N1.CC1=CN=C([C@@H]2CCCN2C(=O)[C@H](NS(C)(=O)=O)C(C)C)C1.Cc1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@H](NS(C)(=O)=O)C(C)C)[nH]3)cc2)cc1.Cc1ccc(-c2ccc(C3=CN=C([C@@H]4CCCN4C(=O)[C@@H](Nc4nccc(C)n4)C(C)C)C3)cc2)cc1.Cc1ccc(-c2ccc(C3=CN=C([C@@H]4CCCN4C(=O)[C@@H](Nc4nccs4)C(C)C)C3)cc2)cc1.Cc1ccnc(N[C@H](C(=O)N2CCC[C@H]2c2ncc(C)[nH]2)C(C)C)n1.Cc1cnc([C@@H]2CCCN2C(=O)[C@@H](Nc2nccs2)C(C)C)[nH]1.
What is the InChIKey of 2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazole;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-(4-methyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide?
The InChIKey is NFUDXVCVUQQEIZ-HYQZMMNMSA-N. The full InChI is InChI=1S/C31H35N5O.C29H32N4OS.C28H30N4.C26H32N4O3S.C18H26N6O.C16H23N5OS.C15H25N3O3S/c1-20(2)29(35-31-32-16-15-22(4)34-31)30(37)36-17-5-6-28(36)27-18-26(19-33-27)25-13-11-24(12-14-25)23-9-7-21(3)8-10-23;1-19(2)27(32-29-30-14-16-35-29)28(34)33-15-4-5-26(33)25-17-24(18-31-25)23-12-10-22(11-13-23)21-8-6-20(3)7-9-21;1-2-5-23(4-1)28-31-18-27(32-28)22-13-11-20(12-14-22)19-7-9-21(10-8-19)24-16-26(30-17-24)25-6-3-15-29-25;1-17(2)24(29-34(4,32)33)26(31)30-15-5-6-23(30)25-27-16-22(28-25)21-13-11-20(12-14-21)19-9-7-18(3)8-10-19;1-11(2)15(23-18-19-8-7-12(3)22-18)17(25)24-9-5-6-14(24)16-20-10-13(4)21-16;1-10(2)13(20-16-17-6-8-23-16)15(22)21-7-4-5-12(21)14-18-9-11(3)19-14;1-10(2)14(17-22(4,20)21)15(19)18-7-5-6-13(18)12-8-11(3)9-16-12/h7-16,19-20,28-29H,5-6,17-18H2,1-4H3,(H,32,34,35);6-14,16,18-19,26-27H,4-5,15,17H2,1-3H3,(H,30,32);7-14,17-18,23,25,29H,1-6,15-16H2,(H,31,32);7-14,16-17,23-24,29H,5-6,15H2,1-4H3,(H,27,28);7-8,10-11,14-15H,5-6,9H2,1-4H3,(H,20,21)(H,19,22,23);6,8-10,12-13H,4-5,7H2,1-3H3,(H,17,20)(H,18,19);9-10,13-14,17H,5-8H2,1-4H3/t28-,29-;26-,27-;25-;23-,24+;14-,15-;12-,13-;13-,14+/m0000000/s1.
What are the key properties of 2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazole;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-(4-methyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide?
2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazole;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-(4-methyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide has a molecular weight of 2884.89 g/mol, XLogP of 30.03, 41 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazole;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-[5-[4-(4-methylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-[(4-methylpyrimidin-2-yl)amino]butan-1-one;(2S)-3-methyl-1-[(2S)-2-[4-[4-(4-methylphenyl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-(1,3-thiazol-2-ylamino)butan-1-one;N-[(2R)-3-methyl-1-[(2S)-2-(4-methyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]methanesulfonamide is sourced from PubChem (CID 159768318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).