(2S)-N-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide;N-[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide;(2R)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide

C196H230F10N20O32 — CID 159189311

IUPAC(2S)-N-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide;N-[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide;(2R)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)[C@@H]1N(C(=O)[C@@H](O)[C@H](Cc2cccc(F)c2)NC(=O)c2cc(C)cc(O)c2C)CC(F)(F)C1(C)C.C=CCNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2cccc(F)c2)NC(=O)c2cccc3c2CCN3)CC(F)(F)C1(C)C.Cc1cc(O)c(C)c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CC(F)(F)C(C)(C)[C@H]2C(=O)NCc2cccc(OCC3CC3)c2)c1.Cc1cc(O)c(C)c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CC(F)(F)C(C)(C)[C@H]2C(=O)NCc2ccccn2)c1.Cc1cc(O)c(C)c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2C[C@@](C)(O)C(C)(C)[C@H]2C(=O)NCc2ccccc2C)c1.Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)C[C@@](C)(O)C1(C)C
InChIInChI=1S/C37H43F2N3O6.C35H43N3O6.C34H41N3O6.C32H36F2N4O5.C29H33F3N4O4.C29H34F3N3O5/c1-22-15-28(23(2)30(43)16-22)33(45)41-29(18-24-9-6-5-7-10-24)31(44)35(47)42-21-37(38,39)36(3,4)32(42)34(46)40-19-26-11-8-12-27(17-26)48-20-25-13-14-25;1-21-16-26(23(3)28(39)17-21)31(41)37-27(18-24-13-8-7-9-14-24)29(40)33(43)38-20-35(6,44)34(4,5)30(38)32(42)36-19-25-15-11-10-12-22(25)2;1-21-12-9-10-15-24(21)19-35-31(41)29-33(3,4)34(5,43)20-37(29)32(42)28(39)26(18-23-13-7-6-8-14-23)36-30(40)25-16-11-17-27(38)22(25)2;1-19-14-23(20(2)25(39)15-19)28(41)37-24(16-21-10-6-5-7-11-21)26(40)30(43)38-18-32(33,34)31(3,4)27(38)29(42)36-17-22-12-8-9-13-35-22;1-4-12-34-26(39)24-28(2,3)29(31,32)16-36(24)27(40)23(37)22(15-17-7-5-8-18(30)14-17)35-25(38)20-9-6-10-21-19(20)11-13-33-21;1-6-10-33-26(39)24-28(4,5)29(31,32)15-35(24)27(40)23(37)21(14-18-8-7-9-19(30)13-18)34-25(38)20-11-16(2)12-22(36)17(20)3/h5-12,15-17,25,29,31-32,43-44H,13-14,18-21H2,1-4H3,(H,40,46)(H,41,45);7-17,27,29-30,39-40,44H,18-20H2,1-6H3,(H,36,42)(H,37,41);6-17,26,28-29,38-39,43H,18-20H2,1-5H3,(H,35,41)(H,36,40);5-15,24,26-27,39-40H,16-18H2,1-4H3,(H,36,42)(H,37,41);4-10,14,22-24,33,37H,1,11-13,15-16H2,2-3H3,(H,34,39)(H,35,38);6-9,11-13,21,23-24,36-37H,1,10,14-15H2,2-5H3,(H,33,39)(H,34,38)/t29-,31-,32+;27-,29-,30+,35+;26-,28-,29+,34+;24-,26-,27+;22-,23-,24+;21-,23-,24-/m000000/s1
InChIKeyKNWQLSXQPNUHSB-SLJSRZAKSA-N
MW3568.08 g/mol
LogP20.02
Rot. Bonds57

About (2S)-N-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide;N-[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide;(2R)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide

(2S)-N-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide;N-[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide;(2R)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 159189311) has the molecular formula C196H230F10N20O32 and a molecular weight of 3568.08 g/mol. Its IUPAC name is (2S)-N-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide;N-[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide;(2R)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide;N-[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide;(2R)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID159189311
Molecular FormulaC196H230F10N20O32
Molecular Weight3568.08 g/mol
Exact Mass3565.68
IUPAC Name(2S)-N-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide;N-[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide;(2R)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)[C@@H]1N(C(=O)[C@@H](O)[C@H](Cc2cccc(F)c2)NC(=O)c2cc(C)cc(O)c2C)CC(F)(F)C1(C)C.C=CCNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2cccc(F)c2)NC(=O)c2cccc3c2CCN3)CC(F)(F)C1(C)C.Cc1cc(O)c(C)c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CC(F)(F)C(C)(C)[C@H]2C(=O)NCc2cccc(OCC3CC3)c2)c1.Cc1cc(O)c(C)c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CC(F)(F)C(C)(C)[C@H]2C(=O)NCc2ccccn2)c1.Cc1cc(O)c(C)c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2C[C@@](C)(O)C(C)(C)[C@H]2C(=O)NCc2ccccc2C)c1.Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)C[C@@](C)(O)C1(C)C
InChIInChI=1S/C37H43F2N3O6.C35H43N3O6.C34H41N3O6.C32H36F2N4O5.C29H33F3N4O4.C29H34F3N3O5/c1-22-15-28(23(2)30(43)16-22)33(45)41-29(18-24-9-6-5-7-10-24)31(44)35(47)42-21-37(38,39)36(3,4)32(42)34(46)40-19-26-11-8-12-27(17-26)48-20-25-13-14-25;1-21-16-26(23(3)28(39)17-21)31(41)37-27(18-24-13-8-7-9-14-24)29(40)33(43)38-20-35(6,44)34(4,5)30(38)32(42)36-19-25-15-11-10-12-22(25)2;1-21-12-9-10-15-24(21)19-35-31(41)29-33(3,4)34(5,43)20-37(29)32(42)28(39)26(18-23-13-7-6-8-14-23)36-30(40)25-16-11-17-27(38)22(25)2;1-19-14-23(20(2)25(39)15-19)28(41)37-24(16-21-10-6-5-7-11-21)26(40)30(43)38-18-32(33,34)31(3,4)27(38)29(42)36-17-22-12-8-9-13-35-22;1-4-12-34-26(39)24-28(2,3)29(31,32)16-36(24)27(40)23(37)22(15-17-7-5-8-18(30)14-17)35-25(38)20-9-6-10-21-19(20)11-13-33-21;1-6-10-33-26(39)24-28(4,5)29(31,32)15-35(24)27(40)23(37)21(14-18-8-7-9-19(30)13-18)34-25(38)20-11-16(2)12-22(36)17(20)3/h5-12,15-17,25,29,31-32,43-44H,13-14,18-21H2,1-4H3,(H,40,46)(H,41,45);7-17,27,29-30,39-40,44H,18-20H2,1-6H3,(H,36,42)(H,37,41);6-17,26,28-29,38-39,43H,18-20H2,1-5H3,(H,35,41)(H,36,40);5-15,24,26-27,39-40H,16-18H2,1-4H3,(H,36,42)(H,37,41);4-10,14,22-24,33,37H,1,11-13,15-16H2,2-3H3,(H,34,39)(H,35,38);6-9,11-13,21,23-24,36-37H,1,10,14-15H2,2-5H3,(H,33,39)(H,34,38)/t29-,31-,32+;27-,29-,30+,35+;26-,28-,29+,34+;24-,26-,27+;22-,23-,24+;21-,23-,24-/m000000/s1
InChIKeyKNWQLSXQPNUHSB-SLJSRZAKSA-N
XLogP20.02
TPSA768.20 Ų
H-Bond Donors26
H-Bond Acceptors34
Rotatable Bonds57
Heavy Atoms258
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003568.08
LogP ≤ 520.02
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1034

Analyze (2S)-N-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide;N-[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide;(2R)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

CID 158557637
CID 158557637
2-(3-ethoxycarbonylindol-1-yl)acetic acid;ethyl 1-[2-oxo-2-[(2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-1-yl]ethyl]indole-3-carboxylate;1-[2-oxo-2-[(2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-1-yl]ethyl]indole-3-carboxamide;1-[2-oxo-2-[(2S)-2-[2-[3-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-1-yl]ethyl]indole-3-carboxylic acid;1-[(2S)-pyrrolidin-2-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 158967652
4-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one
CID 159114633
CID 157135841
CID 157135841
(1S,17R,20S,23R,29R,53R,58R,61S)-58-(aminomethyl)-48-fluoro-20-[(1S)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-12,39-dioxa-9,16,19,22,25,31,44,56,59,62-decazanonacyclo[35.18.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34(71),35,37,45(50),46,48,51(70)-decaene-10,18,21,24,30,55,57,60,63,66,69-undecone;(1S,17R,20S,23R,29R,41E,53R,58R,61S)-58-(aminomethyl)-48-fluoro-20-[(1S)-1-hydroxyethyl]-23-[(4-methoxyphenyl)methyl]-29,61-dimethyl-12,39-dioxa-9,16,19,22,25,31,44,56,59,62,67-undecazanonacyclo[35.18.13.13,7.116,53.134,38.144,51.013,17.025,29.045,50]doheptaconta-3(72),4,6,34(71),35,37,41,45(50),46,48,51(70)-undecaene-10,18,21,24,30,55,57,60,63,66,69-undecone
CID 157205929
CID 157344348
CID 157344348
CID 157401880
CID 157401880
CID 157911026
CID 157911026
6-fluoro-2-[[4-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]methyl]-1-oxo-3H-isoindole-5-carboxamide;5-[[5-fluoro-6-(2-hydroxyethoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione;5-[(5-fluoro-6-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione;5-[[5-fluoro-6-(3-hydroxypropoxy)-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione;5-[[5-fluoro-6-[methyl(pyridin-3-ylmethyl)amino]-3-oxo-1H-isoindol-2-yl]methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione;5-[(5-fluoro-3-oxo-6-phenylmethoxy-1H-isoindol-2-yl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione
CID 158157481
CID 158171676
CID 158171676
CID 158199363
CID 158199363
CID 158242792
CID 158242792

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide;N-[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide;(2R)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide;N-[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide;(2R)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide (CID 159189311) is (2S)-N-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide;N-[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide;(2R)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide;N-[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide;(2R)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide;N-[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide;(2R)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide is C=CCNC(=O)[C@@H]1N(C(=O)[C@@H](O)[C@H](Cc2cccc(F)c2)NC(=O)c2cc(C)cc(O)c2C)CC(F)(F)C1(C)C.C=CCNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2cccc(F)c2)NC(=O)c2cccc3c2CCN3)CC(F)(F)C1(C)C.Cc1cc(O)c(C)c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CC(F)(F)C(C)(C)[C@H]2C(=O)NCc2cccc(OCC3CC3)c2)c1.Cc1cc(O)c(C)c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CC(F)(F)C(C)(C)[C@H]2C(=O)NCc2ccccn2)c1.Cc1cc(O)c(C)c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2C[C@@](C)(O)C(C)(C)[C@H]2C(=O)NCc2ccccc2C)c1.Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)C[C@@](C)(O)C1(C)C.
What is the InChIKey of (2S)-N-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide;N-[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide;(2R)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is KNWQLSXQPNUHSB-SLJSRZAKSA-N. The full InChI is InChI=1S/C37H43F2N3O6.C35H43N3O6.C34H41N3O6.C32H36F2N4O5.C29H33F3N4O4.C29H34F3N3O5/c1-22-15-28(23(2)30(43)16-22)33(45)41-29(18-24-9-6-5-7-10-24)31(44)35(47)42-21-37(38,39)36(3,4)32(42)34(46)40-19-26-11-8-12-27(17-26)48-20-25-13-14-25;1-21-16-26(23(3)28(39)17-21)31(41)37-27(18-24-13-8-7-9-14-24)29(40)33(43)38-20-35(6,44)34(4,5)30(38)32(42)36-19-25-15-11-10-12-22(25)2;1-21-12-9-10-15-24(21)19-35-31(41)29-33(3,4)34(5,43)20-37(29)32(42)28(39)26(18-23-13-7-6-8-14-23)36-30(40)25-16-11-17-27(38)22(25)2;1-19-14-23(20(2)25(39)15-19)28(41)37-24(16-21-10-6-5-7-11-21)26(40)30(43)38-18-32(33,34)31(3,4)27(38)29(42)36-17-22-12-8-9-13-35-22;1-4-12-34-26(39)24-28(2,3)29(31,32)16-36(24)27(40)23(37)22(15-17-7-5-8-18(30)14-17)35-25(38)20-9-6-10-21-19(20)11-13-33-21;1-6-10-33-26(39)24-28(4,5)29(31,32)15-35(24)27(40)23(37)21(14-18-8-7-9-19(30)13-18)34-25(38)20-11-16(2)12-22(36)17(20)3/h5-12,15-17,25,29,31-32,43-44H,13-14,18-21H2,1-4H3,(H,40,46)(H,41,45);7-17,27,29-30,39-40,44H,18-20H2,1-6H3,(H,36,42)(H,37,41);6-17,26,28-29,38-39,43H,18-20H2,1-5H3,(H,35,41)(H,36,40);5-15,24,26-27,39-40H,16-18H2,1-4H3,(H,36,42)(H,37,41);4-10,14,22-24,33,37H,1,11-13,15-16H2,2-3H3,(H,34,39)(H,35,38);6-9,11-13,21,23-24,36-37H,1,10,14-15H2,2-5H3,(H,33,39)(H,34,38)/t29-,31-,32+;27-,29-,30+,35+;26-,28-,29+,34+;24-,26-,27+;22-,23-,24+;21-,23-,24-/m000000/s1.
What are the key properties of (2S)-N-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide;N-[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide;(2R)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-N-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide;N-[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide;(2R)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 3568.08 g/mol, XLogP of 20.02, 57 rotatable bonds, 26 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide;N-[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(prop-2-enylcarbamoyl)pyrrolidin-1-yl]-1-(3-fluorophenyl)-3-hydroxy-4-oxobutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide;(2R)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3,4-trimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159189311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).