(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

C181H206ClF13N18O31 — CID 159578900

IUPAC(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
SMILESC#CCNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CC(F)(F)C1(C)C.CCCNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CC(F)(F)C1(C)C.Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C(C)(C)[C@H]1C(=O)NCC(C)C.Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C(C)(C)[C@H]1C(=O)NCc1ccc(F)cc1Cl.Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C(C)(C)[C@H]1C(=O)NCc1ccco1.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
InChIInChI=1S/C34H37F2N3O5.C32H33ClF3N3O5.C30H33F2N3O6.C29H37F2N3O5.C28H35F2N3O5.C28H31F2N3O5/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;1-18-22(10-7-11-25(18)40)28(42)38-24(14-19-8-5-4-6-9-19)26(41)30(44)39-17-32(35,36)31(2,3)27(39)29(43)37-16-20-12-13-21(34)15-23(20)33;1-18-21(12-7-13-23(18)36)26(38)34-22(15-19-9-5-4-6-10-19)24(37)28(40)35-17-30(31,32)29(2,3)25(35)27(39)33-16-20-11-8-14-41-20;1-17(2)15-32-26(38)24-28(4,5)29(30,31)16-34(24)27(39)23(36)21(14-19-10-7-6-8-11-19)33-25(37)20-12-9-13-22(35)18(20)3;2*1-5-14-31-25(37)23-27(3,4)28(29,30)16-33(23)26(38)22(35)20(15-18-10-7-6-8-11-18)32-24(36)19-12-9-13-21(34)17(19)2/h4-15,25-26,28-29,40-41H,16-19H2,1-3H3,(H,37,43)(H,38,42);4-13,15,24,26-27,40-41H,14,16-17H2,1-3H3,(H,37,43)(H,38,42);4-14,22,24-25,36-37H,15-17H2,1-3H3,(H,33,39)(H,34,38);6-13,17,21,23-24,35-36H,14-16H2,1-5H3,(H,32,38)(H,33,37);6-13,20,22-23,34-35H,5,14-16H2,1-4H3,(H,31,37)(H,32,36);1,6-13,20,22-23,34-35H,14-16H2,2-4H3,(H,31,37)(H,32,36)/t25-,26-,28-,29+;24-,26-,27+;22-,24-,25+;21-,23-,24+;2*20-,22-,23+/m000000/s1
InChIKeyMITGOSDUGBMLLU-OJYPDFCZSA-N
MW3412.16 g/mol
LogP19.52
Rot. Bonds52

About (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

(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 (PubChem CID 159578900) has the molecular formula C181H206ClF13N18O31 and a molecular weight of 3412.16 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159578900
Molecular FormulaC181H206ClF13N18O31
Molecular Weight3412.16 g/mol
Exact Mass3409.46
IUPAC Name(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
SMILESC#CCNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CC(F)(F)C1(C)C.CCCNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CC(F)(F)C1(C)C.Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C(C)(C)[C@H]1C(=O)NCC(C)C.Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C(C)(C)[C@H]1C(=O)NCc1ccc(F)cc1Cl.Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C(C)(C)[C@H]1C(=O)NCc1ccco1.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
InChIInChI=1S/C34H37F2N3O5.C32H33ClF3N3O5.C30H33F2N3O6.C29H37F2N3O5.C28H35F2N3O5.C28H31F2N3O5/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;1-18-22(10-7-11-25(18)40)28(42)38-24(14-19-8-5-4-6-9-19)26(41)30(44)39-17-32(35,36)31(2,3)27(39)29(43)37-16-20-12-13-21(34)15-23(20)33;1-18-21(12-7-13-23(18)36)26(38)34-22(15-19-9-5-4-6-10-19)24(37)28(40)35-17-30(31,32)29(2,3)25(35)27(39)33-16-20-11-8-14-41-20;1-17(2)15-32-26(38)24-28(4,5)29(30,31)16-34(24)27(39)23(36)21(14-19-10-7-6-8-11-19)33-25(37)20-12-9-13-22(35)18(20)3;2*1-5-14-31-25(37)23-27(3,4)28(29,30)16-33(23)26(38)22(35)20(15-18-10-7-6-8-11-18)32-24(36)19-12-9-13-21(34)17(19)2/h4-15,25-26,28-29,40-41H,16-19H2,1-3H3,(H,37,43)(H,38,42);4-13,15,24,26-27,40-41H,14,16-17H2,1-3H3,(H,37,43)(H,38,42);4-14,22,24-25,36-37H,15-17H2,1-3H3,(H,33,39)(H,34,38);6-13,17,21,23-24,35-36H,14-16H2,1-5H3,(H,32,38)(H,33,37);6-13,20,22-23,34-35H,5,14-16H2,1-4H3,(H,31,37)(H,32,36);1,6-13,20,22-23,34-35H,14-16H2,2-4H3,(H,31,37)(H,32,36)/t25-,26-,28-,29+;24-,26-,27+;22-,24-,25+;21-,23-,24+;2*20-,22-,23+/m000000/s1
InChIKeyMITGOSDUGBMLLU-OJYPDFCZSA-N
XLogP19.52
TPSA726.96 Ų
H-Bond Donors24
H-Bond Acceptors31
Rotatable Bonds52
Heavy Atoms244
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003412.16
LogP ≤ 519.52
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1031

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#CCNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CC(F)(F)C1(C)C.CCCNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CC(F)(F)C1(C)C.Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C(C)(C)[C@H]1C(=O)NCC(C)C.Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C(C)(C)[C@H]1C(=O)NCc1ccc(F)cc1Cl.Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C(C)(C)[C@H]1C(=O)NCc1ccco1.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.
What is the InChIKey of (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?
The InChIKey is MITGOSDUGBMLLU-OJYPDFCZSA-N. The full InChI is InChI=1S/C34H37F2N3O5.C32H33ClF3N3O5.C30H33F2N3O6.C29H37F2N3O5.C28H35F2N3O5.C28H31F2N3O5/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;1-18-22(10-7-11-25(18)40)28(42)38-24(14-19-8-5-4-6-9-19)26(41)30(44)39-17-32(35,36)31(2,3)27(39)29(43)37-16-20-12-13-21(34)15-23(20)33;1-18-21(12-7-13-23(18)36)26(38)34-22(15-19-9-5-4-6-10-19)24(37)28(40)35-17-30(31,32)29(2,3)25(35)27(39)33-16-20-11-8-14-41-20;1-17(2)15-32-26(38)24-28(4,5)29(30,31)16-34(24)27(39)23(36)21(14-19-10-7-6-8-11-19)33-25(37)20-12-9-13-22(35)18(20)3;2*1-5-14-31-25(37)23-27(3,4)28(29,30)16-33(23)26(38)22(35)20(15-18-10-7-6-8-11-18)32-24(36)19-12-9-13-21(34)17(19)2/h4-15,25-26,28-29,40-41H,16-19H2,1-3H3,(H,37,43)(H,38,42);4-13,15,24,26-27,40-41H,14,16-17H2,1-3H3,(H,37,43)(H,38,42);4-14,22,24-25,36-37H,15-17H2,1-3H3,(H,33,39)(H,34,38);6-13,17,21,23-24,35-36H,14-16H2,1-5H3,(H,32,38)(H,33,37);6-13,20,22-23,34-35H,5,14-16H2,1-4H3,(H,31,37)(H,32,36);1,6-13,20,22-23,34-35H,14-16H2,2-4H3,(H,31,37)(H,32,36)/t25-,26-,28-,29+;24-,26-,27+;22-,24-,25+;21-,23-,24+;2*20-,22-,23+/m000000/s1.
What are the key properties of (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?
(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 has a molecular weight of 3412.16 g/mol, XLogP of 19.52, 52 rotatable bonds, 24 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159578900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).