(2S)-N-[(2-chloro-6-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide

C159H169ClF11N15O27 — CID 160521206

IUPAC(2S)-N-[(2-chloro-6-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)cc1.COc1cccc(CNC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)c1.Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C(C)(C)[C@H]1C(=O)N[C@H]1CCc2ccccc21.Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C[C@H]1C(=O)NCc1c(F)cccc1Cl.Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CC(F)(F)C1(C)C
InChIInChI=1S/C34H37F2N3O5.C33H37F2N3O5.2C31H33F2N3O6.C30H29ClF3N3O5/c1-20-23(14-9-15-27(20)40)30(42)38-26(18-21-10-5-4-6-11-21)28(41)32(44)39-19-34(35,36)33(2,3)29(39)31(43)37-25-17-16-22-12-7-8-13-24(22)25;1-20-11-8-9-14-23(20)18-36-30(42)28-32(3,4)33(34,35)19-38(28)31(43)27(40)25(17-22-12-6-5-7-13-22)37-29(41)24-15-10-16-26(39)21(24)2;1-19-23(12-7-13-26(19)37)28(39)35-24(15-20-8-4-3-5-9-20)27(38)30(41)36-18-31(32,33)16-25(36)29(40)34-17-21-10-6-11-22(14-21)42-2;1-19-23(9-6-10-26(19)37)28(39)35-24(15-20-7-4-3-5-8-20)27(38)30(41)36-18-31(32,33)16-25(36)29(40)34-17-21-11-13-22(42-2)14-12-21;1-17-19(9-5-12-25(17)38)27(40)36-23(13-18-7-3-2-4-8-18)26(39)29(42)37-16-30(33,34)14-24(37)28(41)35-15-20-21(31)10-6-11-22(20)32/h4-15,25-26,28-29,40-41H,16-19H2,1-3H3,(H,37,43)(H,38,42);5-16,25,27-28,39-40H,17-19H2,1-4H3,(H,36,42)(H,37,41);2*3-14,24-25,27,37-38H,15-18H2,1-2H3,(H,34,40)(H,35,39);2-12,23-24,26,38-39H,13-16H2,1H3,(H,35,41)(H,36,40)/t25-,26-,28-,29+;25-,27-,28+;2*24-,25-,27-;23-,24-,26-/m00000/s1
InChIKeyQUHCPRUSSBETAV-XTUQUKTKSA-N
MW2966.61 g/mol
LogP17.65
Rot. Bonds46

About (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide

(2S)-N-[(2-chloro-6-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide (PubChem CID 160521206) has the molecular formula C159H169ClF11N15O27 and a molecular weight of 2966.61 g/mol. Its IUPAC name is (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2-chloro-6-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
PubChem CID160521206
Molecular FormulaC159H169ClF11N15O27
Molecular Weight2966.61 g/mol
Exact Mass2964.18
IUPAC Name(2S)-N-[(2-chloro-6-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)cc1.COc1cccc(CNC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)c1.Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C(C)(C)[C@H]1C(=O)N[C@H]1CCc2ccccc21.Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C[C@H]1C(=O)NCc1c(F)cccc1Cl.Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CC(F)(F)C1(C)C
InChIInChI=1S/C34H37F2N3O5.C33H37F2N3O5.2C31H33F2N3O6.C30H29ClF3N3O5/c1-20-23(14-9-15-27(20)40)30(42)38-26(18-21-10-5-4-6-11-21)28(41)32(44)39-19-34(35,36)33(2,3)29(39)31(43)37-25-17-16-22-12-7-8-13-24(22)25;1-20-11-8-9-14-23(20)18-36-30(42)28-32(3,4)33(34,35)19-38(28)31(43)27(40)25(17-22-12-6-5-7-13-22)37-29(41)24-15-10-16-26(39)21(24)2;1-19-23(12-7-13-26(19)37)28(39)35-24(15-20-8-4-3-5-9-20)27(38)30(41)36-18-31(32,33)16-25(36)29(40)34-17-21-10-6-11-22(14-21)42-2;1-19-23(9-6-10-26(19)37)28(39)35-24(15-20-7-4-3-5-8-20)27(38)30(41)36-18-31(32,33)16-25(36)29(40)34-17-21-11-13-22(42-2)14-12-21;1-17-19(9-5-12-25(17)38)27(40)36-23(13-18-7-3-2-4-8-18)26(39)29(42)37-16-30(33,34)14-24(37)28(41)35-15-20-21(31)10-6-11-22(20)32/h4-15,25-26,28-29,40-41H,16-19H2,1-3H3,(H,37,43)(H,38,42);5-16,25,27-28,39-40H,17-19H2,1-4H3,(H,36,42)(H,37,41);2*3-14,24-25,27,37-38H,15-18H2,1-2H3,(H,34,40)(H,35,39);2-12,23-24,26,38-39H,13-16H2,1H3,(H,35,41)(H,36,40)/t25-,26-,28-,29+;25-,27-,28+;2*24-,25-,27-;23-,24-,26-/m00000/s1
InChIKeyQUHCPRUSSBETAV-XTUQUKTKSA-N
XLogP17.65
TPSA613.31 Ų
H-Bond Donors20
H-Bond Acceptors27
Rotatable Bonds46
Heavy Atoms213
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002966.61
LogP ≤ 517.65
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1027

Analyze (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
CID 143016739
(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide;(2S)-4,4-difluoro-N-(furan-2-ylmethyl)-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-propylpyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-prop-2-ynylpyrrolidine-2-carboxamide;(2S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
CID 159578900
(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
CID 514620
N-[[4-(dimethylamino)phenyl]methyl]-4,4-difluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
CID 21043005
(2S)-N-[[4-(dimethylamino)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
CID 58682271
(2S)-4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
CID 163789725
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 147204251
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 514623
N-ethyl-4,4-difluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
CID 21043057
prop-2-ynyl N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 58682103
(2S)-4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]-3-methylidenepyrrolidine-2-carboxamide
CID 142194932
(2S,4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
CID 58682184

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide (CID 160521206) is (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide is COc1ccc(CNC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)cc1.COc1cccc(CNC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)c1.Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C(C)(C)[C@H]1C(=O)N[C@H]1CCc2ccccc21.Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C[C@H]1C(=O)NCc1c(F)cccc1Cl.Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CC(F)(F)C1(C)C.
What is the InChIKey of (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide?
The InChIKey is QUHCPRUSSBETAV-XTUQUKTKSA-N. The full InChI is InChI=1S/C34H37F2N3O5.C33H37F2N3O5.2C31H33F2N3O6.C30H29ClF3N3O5/c1-20-23(14-9-15-27(20)40)30(42)38-26(18-21-10-5-4-6-11-21)28(41)32(44)39-19-34(35,36)33(2,3)29(39)31(43)37-25-17-16-22-12-7-8-13-24(22)25;1-20-11-8-9-14-23(20)18-36-30(42)28-32(3,4)33(34,35)19-38(28)31(43)27(40)25(17-22-12-6-5-7-13-22)37-29(41)24-15-10-16-26(39)21(24)2;1-19-23(12-7-13-26(19)37)28(39)35-24(15-20-8-4-3-5-9-20)27(38)30(41)36-18-31(32,33)16-25(36)29(40)34-17-21-10-6-11-22(14-21)42-2;1-19-23(9-6-10-26(19)37)28(39)35-24(15-20-7-4-3-5-8-20)27(38)30(41)36-18-31(32,33)16-25(36)29(40)34-17-21-11-13-22(42-2)14-12-21;1-17-19(9-5-12-25(17)38)27(40)36-23(13-18-7-3-2-4-8-18)26(39)29(42)37-16-30(33,34)14-24(37)28(41)35-15-20-21(31)10-6-11-22(20)32/h4-15,25-26,28-29,40-41H,16-19H2,1-3H3,(H,37,43)(H,38,42);5-16,25,27-28,39-40H,17-19H2,1-4H3,(H,36,42)(H,37,41);2*3-14,24-25,27,37-38H,15-18H2,1-2H3,(H,34,40)(H,35,39);2-12,23-24,26,38-39H,13-16H2,1H3,(H,35,41)(H,36,40)/t25-,26-,28-,29+;25-,27-,28+;2*24-,25-,27-;23-,24-,26-/m00000/s1.
What are the key properties of (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide?
(2S)-N-[(2-chloro-6-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide has a molecular weight of 2966.61 g/mol, XLogP of 17.65, 46 rotatable bonds, 20 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-chloro-6-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;(2S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 160521206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).