tert-butyl (3R,4R)-3-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-[[(2R,5S)-5-cyclohexyl-2-ethyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-6-methyl-2-oxoheptyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-2-oxohexyl]pyrazine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)

C240H329F9N32O50 — CID 161042005

IUPACtert-butyl (3R,4R)-3-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-[[(2R,5S)-5-cyclohexyl-2-ethyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-6-methyl-2-oxoheptyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-2-oxohexyl]pyrazine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESCCC[C@H](CC(=O)[C@@H]1CCC[C@@H]1NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](CC(=O)[C@@H]1CCC[C@@H]1NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)CC(C)C)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](CC(=O)[C@@H]1CCC[C@@H]1NC(=O)[C@H](CC)CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](CC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](CC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)[C@H](CC)CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C50H71N7O10.C48H67N7O10.2C46H64N6O8.C44H60N6O8.3C2HF3O2/c1-10-17-33(44(62)38(58)22-23-41(61)54-43(47(65)56(8)9)32-20-15-12-16-21-32)26-39(59)34-29-57(48(66)67-50(5,6)7)30-37(34)53-45(63)35(49(2,3)4)27-40(60)42(31-18-13-11-14-19-31)55-46(64)36-28-51-24-25-52-36;1-8-16-33(43(60)37(56)21-22-40(59)52-42(46(63)54(6)7)32-19-14-11-15-20-32)26-38(57)34-28-55(47(64)65-48(3,4)5)29-36(34)51-44(61)30(9-2)25-39(58)41(31-17-12-10-13-18-31)53-45(62)35-27-49-23-24-50-35;1-7-15-31(42(57)36(53)22-23-39(56)50-41(45(60)52(5)6)30-18-12-9-13-19-30)26-37(54)32-20-14-21-34(32)49-43(58)33(46(2,3)4)27-38(55)40(29-16-10-8-11-17-29)51-44(59)35-28-47-24-25-48-35;1-6-14-32(43(57)37(53)21-22-40(56)50-42(46(60)52(4)5)31-17-11-8-12-18-31)26-38(54)34-19-13-20-35(34)49-44(58)33(25-29(2)3)27-39(55)41(30-15-9-7-10-16-30)51-45(59)36-28-47-23-24-48-36;1-5-14-31(41(55)35(51)21-22-38(54)48-40(44(58)50(3)4)30-17-11-8-12-18-30)26-36(52)32-19-13-20-33(32)47-42(56)28(6-2)25-37(53)39(29-15-9-7-10-16-29)49-43(57)34-27-45-23-24-46-34;3*3-2(4,5)1(6)7/h12,15-16,20-21,24-25,28,31,33-35,37,42-43H,10-11,13-14,17-19,22-23,26-27,29-30H2,1-9H3,(H,53,63)(H,54,61)(H,55,64);11,14-15,19-20,23-24,27,30-31,33-34,36,41-42H,8-10,12-13,16-18,21-22,25-26,28-29H2,1-7H3,(H,51,61)(H,52,59)(H,53,62);9,12-13,18-19,24-25,28-29,31-34,40-41H,7-8,10-11,14-17,20-23,26-27H2,1-6H3,(H,49,58)(H,50,56)(H,51,59);8,11-12,17-18,23-24,28-30,32-35,41-42H,6-7,9-10,13-16,19-22,25-27H2,1-5H3,(H,49,58)(H,50,56)(H,51,59);8,11-12,17-18,23-24,27-29,31-33,39-40H,5-7,9-10,13-16,19-22,25-26H2,1-4H3,(H,47,56)(H,48,54)(H,49,57);3*(H,6,7)/t33-,34-,35-,37+,42+,43+;30-,33-,34-,36+,41+,42+;31-,32-,33-,34+,40+,41+;32-,33-,34-,35+,41+,42+;28-,31-,32-,33+,39+,40+;;;/m11111.../s1
InChIKeyCMMIXEPPOCZAPO-TYTJRGQPSA-N
MW4633.43 g/mol
LogP27.27
Rot. Bonds109

About tert-butyl (3R,4R)-3-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-[[(2R,5S)-5-cyclohexyl-2-ethyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-6-methyl-2-oxoheptyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-2-oxohexyl]pyrazine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)

tert-butyl (3R,4R)-3-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-[[(2R,5S)-5-cyclohexyl-2-ethyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-6-methyl-2-oxoheptyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-2-oxohexyl]pyrazine-2-carboxamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 161042005) has the molecular formula C240H329F9N32O50 and a molecular weight of 4633.43 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-[[(2R,5S)-5-cyclohexyl-2-ethyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-6-methyl-2-oxoheptyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-2-oxohexyl]pyrazine-2-carboxamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-[[(2R,5S)-5-cyclohexyl-2-ethyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-6-methyl-2-oxoheptyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-2-oxohexyl]pyrazine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID161042005
Molecular FormulaC240H329F9N32O50
Molecular Weight4633.43 g/mol
Exact Mass4630.40
IUPAC Nametert-butyl (3R,4R)-3-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-[[(2R,5S)-5-cyclohexyl-2-ethyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-6-methyl-2-oxoheptyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-2-oxohexyl]pyrazine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESCCC[C@H](CC(=O)[C@@H]1CCC[C@@H]1NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](CC(=O)[C@@H]1CCC[C@@H]1NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)CC(C)C)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](CC(=O)[C@@H]1CCC[C@@H]1NC(=O)[C@H](CC)CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](CC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](CC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)[C@H](CC)CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C50H71N7O10.C48H67N7O10.2C46H64N6O8.C44H60N6O8.3C2HF3O2/c1-10-17-33(44(62)38(58)22-23-41(61)54-43(47(65)56(8)9)32-20-15-12-16-21-32)26-39(59)34-29-57(48(66)67-50(5,6)7)30-37(34)53-45(63)35(49(2,3)4)27-40(60)42(31-18-13-11-14-19-31)55-46(64)36-28-51-24-25-52-36;1-8-16-33(43(60)37(56)21-22-40(59)52-42(46(63)54(6)7)32-19-14-11-15-20-32)26-38(57)34-28-55(47(64)65-48(3,4)5)29-36(34)51-44(61)30(9-2)25-39(58)41(31-17-12-10-13-18-31)53-45(62)35-27-49-23-24-50-35;1-7-15-31(42(57)36(53)22-23-39(56)50-41(45(60)52(5)6)30-18-12-9-13-19-30)26-37(54)32-20-14-21-34(32)49-43(58)33(46(2,3)4)27-38(55)40(29-16-10-8-11-17-29)51-44(59)35-28-47-24-25-48-35;1-6-14-32(43(57)37(53)21-22-40(56)50-42(46(60)52(4)5)31-17-11-8-12-18-31)26-38(54)34-19-13-20-35(34)49-44(58)33(25-29(2)3)27-39(55)41(30-15-9-7-10-16-30)51-45(59)36-28-47-23-24-48-36;1-5-14-31(41(55)35(51)21-22-38(54)48-40(44(58)50(3)4)30-17-11-8-12-18-30)26-36(52)32-19-13-20-33(32)47-42(56)28(6-2)25-37(53)39(29-15-9-7-10-16-29)49-43(57)34-27-45-23-24-46-34;3*3-2(4,5)1(6)7/h12,15-16,20-21,24-25,28,31,33-35,37,42-43H,10-11,13-14,17-19,22-23,26-27,29-30H2,1-9H3,(H,53,63)(H,54,61)(H,55,64);11,14-15,19-20,23-24,27,30-31,33-34,36,41-42H,8-10,12-13,16-18,21-22,25-26,28-29H2,1-7H3,(H,51,61)(H,52,59)(H,53,62);9,12-13,18-19,24-25,28-29,31-34,40-41H,7-8,10-11,14-17,20-23,26-27H2,1-6H3,(H,49,58)(H,50,56)(H,51,59);8,11-12,17-18,23-24,28-30,32-35,41-42H,6-7,9-10,13-16,19-22,25-27H2,1-5H3,(H,49,58)(H,50,56)(H,51,59);8,11-12,17-18,23-24,27-29,31-33,39-40H,5-7,9-10,13-16,19-22,25-26H2,1-4H3,(H,47,56)(H,48,54)(H,49,57);3*(H,6,7)/t33-,34-,35-,37+,42+,43+;30-,33-,34-,36+,41+,42+;31-,32-,33-,34+,40+,41+;32-,33-,34-,35+,41+,42+;28-,31-,32-,33+,39+,40+;;;/m11111.../s1
InChIKeyCMMIXEPPOCZAPO-TYTJRGQPSA-N
XLogP27.27
TPSA1179.33 Ų
H-Bond Donors18
H-Bond Acceptors57
Rotatable Bonds109
Heavy Atoms331
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004633.43
LogP ≤ 527.27
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1057

Analyze tert-butyl (3R,4R)-3-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-[[(2R,5S)-5-cyclohexyl-2-ethyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-6-methyl-2-oxoheptyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-2-oxohexyl]pyrazine-2-carboxamide;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-[[(2R,5S)-5-cyclohexyl-2-ethyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-6-methyl-2-oxoheptyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-2-oxohexyl]pyrazine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of tert-butyl (3R,4R)-3-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-[[(2R,5S)-5-cyclohexyl-2-ethyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-6-methyl-2-oxoheptyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-2-oxohexyl]pyrazine-2-carboxamide;tris(2,2,2-trifluoroacetic acid) (CID 161042005) is tert-butyl (3R,4R)-3-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-[[(2R,5S)-5-cyclohexyl-2-ethyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-6-methyl-2-oxoheptyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-2-oxohexyl]pyrazine-2-carboxamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for tert-butyl (3R,4R)-3-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-[[(2R,5S)-5-cyclohexyl-2-ethyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-6-methyl-2-oxoheptyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-2-oxohexyl]pyrazine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for tert-butyl (3R,4R)-3-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-[[(2R,5S)-5-cyclohexyl-2-ethyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-6-methyl-2-oxoheptyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-2-oxohexyl]pyrazine-2-carboxamide;tris(2,2,2-trifluoroacetic acid) is CCC[C@H](CC(=O)[C@@H]1CCC[C@@H]1NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](CC(=O)[C@@H]1CCC[C@@H]1NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)CC(C)C)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](CC(=O)[C@@H]1CCC[C@@H]1NC(=O)[C@H](CC)CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](CC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](CC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC(=O)[C@H](CC)CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl (3R,4R)-3-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-[[(2R,5S)-5-cyclohexyl-2-ethyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-6-methyl-2-oxoheptyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-2-oxohexyl]pyrazine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is CMMIXEPPOCZAPO-TYTJRGQPSA-N. The full InChI is InChI=1S/C50H71N7O10.C48H67N7O10.2C46H64N6O8.C44H60N6O8.3C2HF3O2/c1-10-17-33(44(62)38(58)22-23-41(61)54-43(47(65)56(8)9)32-20-15-12-16-21-32)26-39(59)34-29-57(48(66)67-50(5,6)7)30-37(34)53-45(63)35(49(2,3)4)27-40(60)42(31-18-13-11-14-19-31)55-46(64)36-28-51-24-25-52-36;1-8-16-33(43(60)37(56)21-22-40(59)52-42(46(63)54(6)7)32-19-14-11-15-20-32)26-38(57)34-28-55(47(64)65-48(3,4)5)29-36(34)51-44(61)30(9-2)25-39(58)41(31-17-12-10-13-18-31)53-45(62)35-27-49-23-24-50-35;1-7-15-31(42(57)36(53)22-23-39(56)50-41(45(60)52(5)6)30-18-12-9-13-19-30)26-37(54)32-20-14-21-34(32)49-43(58)33(46(2,3)4)27-38(55)40(29-16-10-8-11-17-29)51-44(59)35-28-47-24-25-48-35;1-6-14-32(43(57)37(53)21-22-40(56)50-42(46(60)52(4)5)31-17-11-8-12-18-31)26-38(54)34-19-13-20-35(34)49-44(58)33(25-29(2)3)27-39(55)41(30-15-9-7-10-16-30)51-45(59)36-28-47-23-24-48-36;1-5-14-31(41(55)35(51)21-22-38(54)48-40(44(58)50(3)4)30-17-11-8-12-18-30)26-36(52)32-19-13-20-33(32)47-42(56)28(6-2)25-37(53)39(29-15-9-7-10-16-29)49-43(57)34-27-45-23-24-46-34;3*3-2(4,5)1(6)7/h12,15-16,20-21,24-25,28,31,33-35,37,42-43H,10-11,13-14,17-19,22-23,26-27,29-30H2,1-9H3,(H,53,63)(H,54,61)(H,55,64);11,14-15,19-20,23-24,27,30-31,33-34,36,41-42H,8-10,12-13,16-18,21-22,25-26,28-29H2,1-7H3,(H,51,61)(H,52,59)(H,53,62);9,12-13,18-19,24-25,28-29,31-34,40-41H,7-8,10-11,14-17,20-23,26-27H2,1-6H3,(H,49,58)(H,50,56)(H,51,59);8,11-12,17-18,23-24,28-30,32-35,41-42H,6-7,9-10,13-16,19-22,25-27H2,1-5H3,(H,49,58)(H,50,56)(H,51,59);8,11-12,17-18,23-24,27-29,31-33,39-40H,5-7,9-10,13-16,19-22,25-26H2,1-4H3,(H,47,56)(H,48,54)(H,49,57);3*(H,6,7)/t33-,34-,35-,37+,42+,43+;30-,33-,34-,36+,41+,42+;31-,32-,33-,34+,40+,41+;32-,33-,34-,35+,41+,42+;28-,31-,32-,33+,39+,40+;;;/m11111.../s1.
What are the key properties of tert-butyl (3R,4R)-3-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-[[(2R,5S)-5-cyclohexyl-2-ethyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-6-methyl-2-oxoheptyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-2-oxohexyl]pyrazine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?
tert-butyl (3R,4R)-3-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-[[(2R,5S)-5-cyclohexyl-2-ethyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-6-methyl-2-oxoheptyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-2-oxohexyl]pyrazine-2-carboxamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 4633.43 g/mol, XLogP of 27.27, 109 rotatable bonds, 18 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-[[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;tert-butyl (3R,4R)-3-[[(2R,5S)-5-cyclohexyl-2-ethyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]amino]-4-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carboxylate;N-[(1S,4S)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-6-methyl-2-oxoheptyl]pyrazine-2-carboxamide;N-[(1S,4R)-1-cyclohexyl-4-[[(1S,2R)-2-[(3R)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]cyclopentyl]carbamoyl]-2-oxohexyl]pyrazine-2-carboxamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 161042005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).