(2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid;benzyl (2R)-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-pyrrolidine-2-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

C238H326F15N25O50 — CID 159340472

IUPAC(2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid;benzyl (2R)-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-pyrrolidine-2-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O.CC(C)(C)OC(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O.CCC(C)[C@H](N)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1.CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1.CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.CCC(C)[C@H](NC(=O)[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1.CCC(C)[C@H](NC(=O)[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O.CCC(C)[C@H](NC(=O)[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1.CCC(C)[C@H](NC(=O)[C@H](N)Cc1ccc(C(F)(F)F)cc1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1.O=C(OCc1ccccc1)[C@H]1CCCN1
InChIInChI=1S/C47H60F3N5O9.C33H42F3N3O6.C32H48F3N5O7.C28H34F3N3O4.C23H34N2O5.C19H28N2O6.C18H26N2O3.C15H18F3NO4.C12H15NO2.C11H21NO4/c1-6-31(2)39(42(58)55-27-15-21-38(55)43(59)62-29-33-16-9-7-10-17-33)54-41(57)37(28-32-22-24-35(25-23-32)47(48,49)50)52-40(56)36(20-13-14-26-51-44(60)64-46(3,4)5)53-45(61)63-30-34-18-11-8-12-19-34;1-6-21(2)27(29(41)39-18-10-13-26(39)30(42)44-20-23-11-8-7-9-12-23)38-28(40)25(37-31(43)45-32(3,4)5)19-22-14-16-24(17-15-22)33(34,35)36;1-6-19(2)25(28(43)40-17-9-11-24(40)29(44)45)39-27(42)23(18-20-12-14-21(15-13-20)32(33,34)35)38-26(41)22(36)10-7-8-16-37-30(46)47-31(3,4)5;1-3-18(2)24(33-25(35)22(32)16-19-11-13-21(14-12-19)28(29,30)31)26(36)34-15-7-10-23(34)27(37)38-17-20-8-5-4-6-9-20;1-6-16(2)19(24-22(28)30-23(3,4)5)20(26)25-14-10-13-18(25)21(27)29-15-17-11-8-7-9-12-17;1-19(2,3)27-17(24)20-12-8-7-11-15(16(22)23)21-18(25)26-13-14-9-5-4-6-10-14;1-3-13(2)16(19)17(21)20-11-7-10-15(20)18(22)23-12-14-8-5-4-6-9-14;1-14(2,3)23-13(22)19-11(12(20)21)8-9-4-6-10(7-5-9)15(16,17)18;14-12(11-7-4-8-13-11)15-9-10-5-2-1-3-6-10;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5/h7-12,16-19,22-25,31,36-39H,6,13-15,20-21,26-30H2,1-5H3,(H,51,60)(H,52,56)(H,53,61)(H,54,57);7-9,11-12,14-17,21,25-27H,6,10,13,18-20H2,1-5H3,(H,37,43)(H,38,40);12-15,19,22-25H,6-11,16-18,36H2,1-5H3,(H,37,46)(H,38,41)(H,39,42)(H,44,45);4-6,8-9,11-14,18,22-24H,3,7,10,15-17,32H2,1-2H3,(H,33,35);7-9,11-12,16,18-19H,6,10,13-15H2,1-5H3,(H,24,28);4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23);4-6,8-9,13,15-16H,3,7,10-12,19H2,1-2H3;4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21);1-3,5-6,11,13H,4,7-9H2;7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t31?,36-,37+,38+,39-;21?,25-,26-,27+;19?,22-,23+,24+,25-;18?,22-,23-,24+;16?,18-,19+;15-;13?,15-,16+;2*11-;7?,8-/m0101101110/s1
InChIKeyLGBPXEITVZETQK-URFLBZOQSA-N
MW4622.32 g/mol
LogP35.13
Rot. Bonds89

About (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid;benzyl (2R)-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-pyrrolidine-2-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

(2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid;benzyl (2R)-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-pyrrolidine-2-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 159340472) has the molecular formula C238H326F15N25O50 and a molecular weight of 4622.32 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid;benzyl (2R)-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-pyrrolidine-2-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid;benzyl (2R)-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-pyrrolidine-2-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID159340472
Molecular FormulaC238H326F15N25O50
Molecular Weight4622.32 g/mol
Exact Mass4619.35
IUPAC Name(2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid;benzyl (2R)-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-pyrrolidine-2-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O.CC(C)(C)OC(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O.CCC(C)[C@H](N)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1.CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1.CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.CCC(C)[C@H](NC(=O)[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1.CCC(C)[C@H](NC(=O)[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O.CCC(C)[C@H](NC(=O)[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1.CCC(C)[C@H](NC(=O)[C@H](N)Cc1ccc(C(F)(F)F)cc1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1.O=C(OCc1ccccc1)[C@H]1CCCN1
InChIInChI=1S/C47H60F3N5O9.C33H42F3N3O6.C32H48F3N5O7.C28H34F3N3O4.C23H34N2O5.C19H28N2O6.C18H26N2O3.C15H18F3NO4.C12H15NO2.C11H21NO4/c1-6-31(2)39(42(58)55-27-15-21-38(55)43(59)62-29-33-16-9-7-10-17-33)54-41(57)37(28-32-22-24-35(25-23-32)47(48,49)50)52-40(56)36(20-13-14-26-51-44(60)64-46(3,4)5)53-45(61)63-30-34-18-11-8-12-19-34;1-6-21(2)27(29(41)39-18-10-13-26(39)30(42)44-20-23-11-8-7-9-12-23)38-28(40)25(37-31(43)45-32(3,4)5)19-22-14-16-24(17-15-22)33(34,35)36;1-6-19(2)25(28(43)40-17-9-11-24(40)29(44)45)39-27(42)23(18-20-12-14-21(15-13-20)32(33,34)35)38-26(41)22(36)10-7-8-16-37-30(46)47-31(3,4)5;1-3-18(2)24(33-25(35)22(32)16-19-11-13-21(14-12-19)28(29,30)31)26(36)34-15-7-10-23(34)27(37)38-17-20-8-5-4-6-9-20;1-6-16(2)19(24-22(28)30-23(3,4)5)20(26)25-14-10-13-18(25)21(27)29-15-17-11-8-7-9-12-17;1-19(2,3)27-17(24)20-12-8-7-11-15(16(22)23)21-18(25)26-13-14-9-5-4-6-10-14;1-3-13(2)16(19)17(21)20-11-7-10-15(20)18(22)23-12-14-8-5-4-6-9-14;1-14(2,3)23-13(22)19-11(12(20)21)8-9-4-6-10(7-5-9)15(16,17)18;14-12(11-7-4-8-13-11)15-9-10-5-2-1-3-6-10;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5/h7-12,16-19,22-25,31,36-39H,6,13-15,20-21,26-30H2,1-5H3,(H,51,60)(H,52,56)(H,53,61)(H,54,57);7-9,11-12,14-17,21,25-27H,6,10,13,18-20H2,1-5H3,(H,37,43)(H,38,40);12-15,19,22-25H,6-11,16-18,36H2,1-5H3,(H,37,46)(H,38,41)(H,39,42)(H,44,45);4-6,8-9,11-14,18,22-24H,3,7,10,15-17,32H2,1-2H3,(H,33,35);7-9,11-12,16,18-19H,6,10,13-15H2,1-5H3,(H,24,28);4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23);4-6,8-9,13,15-16H,3,7,10-12,19H2,1-2H3;4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21);1-3,5-6,11,13H,4,7-9H2;7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t31?,36-,37+,38+,39-;21?,25-,26-,27+;19?,22-,23+,24+,25-;18?,22-,23-,24+;16?,18-,19+;15-;13?,15-,16+;2*11-;7?,8-/m0101101110/s1
InChIKeyLGBPXEITVZETQK-URFLBZOQSA-N
XLogP35.13
TPSA1038.52 Ų
H-Bond Donors23
H-Bond Acceptors50
Rotatable Bonds89
Heavy Atoms328
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004622.32
LogP ≤ 535.13
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1050

Analyze (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid;benzyl (2R)-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-pyrrolidine-2-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid;benzyl (2R)-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-pyrrolidine-2-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid;benzyl (2R)-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-pyrrolidine-2-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 159340472) is (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid;benzyl (2R)-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-pyrrolidine-2-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid;benzyl (2R)-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-pyrrolidine-2-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid;benzyl (2R)-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-pyrrolidine-2-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O.CC(C)(C)OC(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O.CCC(C)[C@H](N)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1.CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1.CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.CCC(C)[C@H](NC(=O)[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1.CCC(C)[C@H](NC(=O)[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)O.CCC(C)[C@H](NC(=O)[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1.CCC(C)[C@H](NC(=O)[C@H](N)Cc1ccc(C(F)(F)F)cc1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1.O=C(OCc1ccccc1)[C@H]1CCCN1.
What is the InChIKey of (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid;benzyl (2R)-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-pyrrolidine-2-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is LGBPXEITVZETQK-URFLBZOQSA-N. The full InChI is InChI=1S/C47H60F3N5O9.C33H42F3N3O6.C32H48F3N5O7.C28H34F3N3O4.C23H34N2O5.C19H28N2O6.C18H26N2O3.C15H18F3NO4.C12H15NO2.C11H21NO4/c1-6-31(2)39(42(58)55-27-15-21-38(55)43(59)62-29-33-16-9-7-10-17-33)54-41(57)37(28-32-22-24-35(25-23-32)47(48,49)50)52-40(56)36(20-13-14-26-51-44(60)64-46(3,4)5)53-45(61)63-30-34-18-11-8-12-19-34;1-6-21(2)27(29(41)39-18-10-13-26(39)30(42)44-20-23-11-8-7-9-12-23)38-28(40)25(37-31(43)45-32(3,4)5)19-22-14-16-24(17-15-22)33(34,35)36;1-6-19(2)25(28(43)40-17-9-11-24(40)29(44)45)39-27(42)23(18-20-12-14-21(15-13-20)32(33,34)35)38-26(41)22(36)10-7-8-16-37-30(46)47-31(3,4)5;1-3-18(2)24(33-25(35)22(32)16-19-11-13-21(14-12-19)28(29,30)31)26(36)34-15-7-10-23(34)27(37)38-17-20-8-5-4-6-9-20;1-6-16(2)19(24-22(28)30-23(3,4)5)20(26)25-14-10-13-18(25)21(27)29-15-17-11-8-7-9-12-17;1-19(2,3)27-17(24)20-12-8-7-11-15(16(22)23)21-18(25)26-13-14-9-5-4-6-10-14;1-3-13(2)16(19)17(21)20-11-7-10-15(20)18(22)23-12-14-8-5-4-6-9-14;1-14(2,3)23-13(22)19-11(12(20)21)8-9-4-6-10(7-5-9)15(16,17)18;14-12(11-7-4-8-13-11)15-9-10-5-2-1-3-6-10;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5/h7-12,16-19,22-25,31,36-39H,6,13-15,20-21,26-30H2,1-5H3,(H,51,60)(H,52,56)(H,53,61)(H,54,57);7-9,11-12,14-17,21,25-27H,6,10,13,18-20H2,1-5H3,(H,37,43)(H,38,40);12-15,19,22-25H,6-11,16-18,36H2,1-5H3,(H,37,46)(H,38,41)(H,39,42)(H,44,45);4-6,8-9,11-14,18,22-24H,3,7,10,15-17,32H2,1-2H3,(H,33,35);7-9,11-12,16,18-19H,6,10,13-15H2,1-5H3,(H,24,28);4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23);4-6,8-9,13,15-16H,3,7,10-12,19H2,1-2H3;4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21);1-3,5-6,11,13H,4,7-9H2;7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t31?,36-,37+,38+,39-;21?,25-,26-,27+;19?,22-,23+,24+,25-;18?,22-,23-,24+;16?,18-,19+;15-;13?,15-,16+;2*11-;7?,8-/m0101101110/s1.
What are the key properties of (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid;benzyl (2R)-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-pyrrolidine-2-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
(2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid;benzyl (2R)-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-pyrrolidine-2-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 4622.32 g/mol, XLogP of 35.13, 89 rotatable bonds, 23 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid;benzyl (2R)-1-[(2S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-1-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;benzyl (2R)-pyrrolidine-2-carboxylate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 159340472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).