tert-butyl N-[(2S,3S)-3-methyl-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-[(3R)-oxolan-3-yl]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide

C280H362N42O48 — CID 157119773

IUPACtert-butyl N-[(2S,3S)-3-methyl-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-[(3R)-oxolan-3-yl]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide
SMILESC=CC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC=C)NC(=O)OC)cc2)c2ccccc2)cc1.CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)N3CCCC3=O)cc2)c2ccccc2)cc1)N1CCCC1=O.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)cc2)c2ccccc2)cc1.CC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC)NC(=O)OC)cc2)c2ccccc2)cc1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)[C@H]3CCOC3)cc2)c2ccccc2)cc1)[C@H]1CCOC1.COCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)COC)C(C)(C)C)cc2)c2ccccc2)cc1)C(C)(C)C
InChIInChI=1S/C52H73N7O8.C48H65N7O8.C48H61N7O6.C46H57N7O10.C44H53N7O8.C42H53N7O8/c1-11-34(3)43(55-49(64)66-51(5,6)7)47(62)58-30-16-20-41(58)45(60)53-38-26-22-36(23-27-38)32-57(40-18-14-13-15-19-40)33-37-24-28-39(29-25-37)54-46(61)42-21-17-31-59(42)48(63)44(35(4)12-2)56-50(65)67-52(8,9)10;1-47(2,3)41(51-39(56)30-62-7)45(60)54-26-12-16-37(54)43(58)49-34-22-18-32(19-23-34)28-53(36-14-10-9-11-15-36)29-33-20-24-35(25-21-33)50-44(59)38-17-13-27-55(38)46(61)42(48(4,5)6)52-40(57)31-63-8;1-32(2)43(54-28-10-16-41(54)56)47(60)52-26-8-14-39(52)45(58)49-36-22-18-34(19-23-36)30-51(38-12-6-5-7-13-38)31-35-20-24-37(25-21-35)50-46(59)40-15-9-27-53(40)48(61)44(33(3)4)55-29-11-17-42(55)57;1-60-45(58)49-39(32-20-24-62-28-32)43(56)52-22-6-10-37(52)41(54)47-34-16-12-30(13-17-34)26-51(36-8-4-3-5-9-36)27-31-14-18-35(19-15-31)48-42(55)38-11-7-23-53(38)44(57)40(50-46(59)61-2)33-21-25-63-29-33;1-5-12-35(47-43(56)58-3)41(54)50-26-10-16-37(50)39(52)45-32-22-18-30(19-23-32)28-49(34-14-8-7-9-15-34)29-31-20-24-33(25-21-31)46-40(53)38-17-11-27-51(38)42(55)36(13-6-2)48-44(57)59-4;1-5-33(45-41(54)56-3)39(52)48-24-10-14-35(48)37(50)43-30-20-16-28(17-21-30)26-47(32-12-8-7-9-13-32)27-29-18-22-31(23-19-29)44-38(51)36-15-11-25-49(36)40(53)34(6-2)46-42(55)57-4/h13-15,18-19,22-29,34-35,41-44H,11-12,16-17,20-21,30-33H2,1-10H3,(H,53,60)(H,54,61)(H,55,64)(H,56,65);9-11,14-15,18-25,37-38,41-42H,12-13,16-17,26-31H2,1-8H3,(H,49,58)(H,50,59)(H,51,56)(H,52,57);5-7,12-13,18-25,32-33,39-40,43-44H,8-11,14-17,26-31H2,1-4H3,(H,49,58)(H,50,59);3-5,8-9,12-19,32-33,37-40H,6-7,10-11,20-29H2,1-2H3,(H,47,54)(H,48,55)(H,49,58)(H,50,59);5-9,14-15,18-25,35-38H,1-2,10-13,16-17,26-29H2,3-4H3,(H,45,52)(H,46,53)(H,47,56)(H,48,57);7-9,12-13,16-23,33-36H,5-6,10-11,14-15,24-27H2,1-4H3,(H,43,50)(H,44,51)(H,45,54)(H,46,55)/t34-,35-,41-,42-,43-,44-;37-,38-,41+,42+;39-,40-,43-,44-;32-,33-,37-,38-,39-,40-;35-,36-,37-,38-;33-,34-,35-,36-/m000000/s1
InChIKeyAHVGVNSQBJBRMN-ZJZXQTEYSA-N
MW5084.22 g/mol
LogP34.43
Rot. Bonds96

About tert-butyl N-[(2S,3S)-3-methyl-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-[(3R)-oxolan-3-yl]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide

tert-butyl N-[(2S,3S)-3-methyl-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-[(3R)-oxolan-3-yl]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 157119773) has the molecular formula C280H362N42O48 and a molecular weight of 5084.22 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-3-methyl-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-[(3R)-oxolan-3-yl]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-3-methyl-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-[(3R)-oxolan-3-yl]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID157119773
Molecular FormulaC280H362N42O48
Molecular Weight5084.22 g/mol
Exact Mass5080.72
IUPAC Nametert-butyl N-[(2S,3S)-3-methyl-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-[(3R)-oxolan-3-yl]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide
SMILESC=CC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC=C)NC(=O)OC)cc2)c2ccccc2)cc1.CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)N3CCCC3=O)cc2)c2ccccc2)cc1)N1CCCC1=O.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)cc2)c2ccccc2)cc1.CC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC)NC(=O)OC)cc2)c2ccccc2)cc1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)[C@H]3CCOC3)cc2)c2ccccc2)cc1)[C@H]1CCOC1.COCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)COC)C(C)(C)C)cc2)c2ccccc2)cc1)C(C)(C)C
InChIInChI=1S/C52H73N7O8.C48H65N7O8.C48H61N7O6.C46H57N7O10.C44H53N7O8.C42H53N7O8/c1-11-34(3)43(55-49(64)66-51(5,6)7)47(62)58-30-16-20-41(58)45(60)53-38-26-22-36(23-27-38)32-57(40-18-14-13-15-19-40)33-37-24-28-39(29-25-37)54-46(61)42-21-17-31-59(42)48(63)44(35(4)12-2)56-50(65)67-52(8,9)10;1-47(2,3)41(51-39(56)30-62-7)45(60)54-26-12-16-37(54)43(58)49-34-22-18-32(19-23-34)28-53(36-14-10-9-11-15-36)29-33-20-24-35(25-21-33)50-44(59)38-17-13-27-55(38)46(61)42(48(4,5)6)52-40(57)31-63-8;1-32(2)43(54-28-10-16-41(54)56)47(60)52-26-8-14-39(52)45(58)49-36-22-18-34(19-23-36)30-51(38-12-6-5-7-13-38)31-35-20-24-37(25-21-35)50-46(59)40-15-9-27-53(40)48(61)44(33(3)4)55-29-11-17-42(55)57;1-60-45(58)49-39(32-20-24-62-28-32)43(56)52-22-6-10-37(52)41(54)47-34-16-12-30(13-17-34)26-51(36-8-4-3-5-9-36)27-31-14-18-35(19-15-31)48-42(55)38-11-7-23-53(38)44(57)40(50-46(59)61-2)33-21-25-63-29-33;1-5-12-35(47-43(56)58-3)41(54)50-26-10-16-37(50)39(52)45-32-22-18-30(19-23-32)28-49(34-14-8-7-9-15-34)29-31-20-24-33(25-21-31)46-40(53)38-17-11-27-51(38)42(55)36(13-6-2)48-44(57)59-4;1-5-33(45-41(54)56-3)39(52)48-24-10-14-35(48)37(50)43-30-20-16-28(17-21-30)26-47(32-12-8-7-9-13-32)27-29-18-22-31(23-19-29)44-38(51)36-15-11-25-49(36)40(53)34(6-2)46-42(55)57-4/h13-15,18-19,22-29,34-35,41-44H,11-12,16-17,20-21,30-33H2,1-10H3,(H,53,60)(H,54,61)(H,55,64)(H,56,65);9-11,14-15,18-25,37-38,41-42H,12-13,16-17,26-31H2,1-8H3,(H,49,58)(H,50,59)(H,51,56)(H,52,57);5-7,12-13,18-25,32-33,39-40,43-44H,8-11,14-17,26-31H2,1-4H3,(H,49,58)(H,50,59);3-5,8-9,12-19,32-33,37-40H,6-7,10-11,20-29H2,1-2H3,(H,47,54)(H,48,55)(H,49,58)(H,50,59);5-9,14-15,18-25,35-38H,1-2,10-13,16-17,26-29H2,3-4H3,(H,45,52)(H,46,53)(H,47,56)(H,48,57);7-9,12-13,16-23,33-36H,5-6,10-11,14-15,24-27H2,1-4H3,(H,43,50)(H,44,51)(H,45,54)(H,46,55)/t34-,35-,41-,42-,43-,44-;37-,38-,41+,42+;39-,40-,43-,44-;32-,33-,37-,38-,39-,40-;35-,36-,37-,38-;33-,34-,35-,36-/m000000/s1
InChIKeyAHVGVNSQBJBRMN-ZJZXQTEYSA-N
XLogP34.43
TPSA1054.74 Ų
H-Bond Donors22
H-Bond Acceptors54
Rotatable Bonds96
Heavy Atoms370
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005084.22
LogP ≤ 534.43
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1054

Analyze tert-butyl N-[(2S,3S)-3-methyl-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-[(3R)-oxolan-3-yl]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59540352
1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide
CID 91363853
(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide
CID 59540111
methyl N-[(2S)-1-[2-[[4-[[N-[[4-[[1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 70843764
methyl N-[(2S)-1-[(2S)-2-[(E)-2-[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59540267
methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-(diethylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 163457100
methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-[[(2R)-oxolane-2-carbonyl]amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 59540355
[(1R)-2-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-acetyloxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate;(2S)-N-[4-[[4-fluoro-N-[[4-[[(2S)-1-[(2R)-2-[(3R)-3-fluoropyrrolidin-1-yl]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]-1-[(2R)-2-[(3R)-3-fluoropyrrolidin-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxamide;methyl N-[(2S)-1-[(2S)-2-[[4-[[4-fluoro-N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[[4-fluoro-N-[[4-[[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[[4-[[4-fluoro-N-[[4-[[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate
CID 159730389
methyl N-[1-[2-[[4-[[N-[[4-[[1-(3-ethenyl-2-piperidin-1-ylpent-3-enoyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 90783114
methyl N-[1-cyclohexyl-2-[2-[[4-[[4-fluoro-N-[[4-[[1-[2-(methoxycarbonylamino)-3-propylhexanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 90937337
[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68765137
methyl N-[1-[[1-[4-[[N-[[4-[[1-[3-ethenyl-2-(oxolane-2-carbonylamino)pent-3-enoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]anilino]-1-oxopropan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 90962647

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-3-methyl-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-[(3R)-oxolan-3-yl]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of tert-butyl N-[(2S,3S)-3-methyl-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-[(3R)-oxolan-3-yl]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide (CID 157119773) is tert-butyl N-[(2S,3S)-3-methyl-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-[(3R)-oxolan-3-yl]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for tert-butyl N-[(2S,3S)-3-methyl-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-[(3R)-oxolan-3-yl]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for tert-butyl N-[(2S,3S)-3-methyl-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-[(3R)-oxolan-3-yl]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide is C=CC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC=C)NC(=O)OC)cc2)c2ccccc2)cc1.CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)N3CCCC3=O)cc2)c2ccccc2)cc1)N1CCCC1=O.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)cc2)c2ccccc2)cc1.CC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC)NC(=O)OC)cc2)c2ccccc2)cc1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)[C@H]3CCOC3)cc2)c2ccccc2)cc1)[C@H]1CCOC1.COCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)COC)C(C)(C)C)cc2)c2ccccc2)cc1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S)-3-methyl-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-[(3R)-oxolan-3-yl]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is AHVGVNSQBJBRMN-ZJZXQTEYSA-N. The full InChI is InChI=1S/C52H73N7O8.C48H65N7O8.C48H61N7O6.C46H57N7O10.C44H53N7O8.C42H53N7O8/c1-11-34(3)43(55-49(64)66-51(5,6)7)47(62)58-30-16-20-41(58)45(60)53-38-26-22-36(23-27-38)32-57(40-18-14-13-15-19-40)33-37-24-28-39(29-25-37)54-46(61)42-21-17-31-59(42)48(63)44(35(4)12-2)56-50(65)67-52(8,9)10;1-47(2,3)41(51-39(56)30-62-7)45(60)54-26-12-16-37(54)43(58)49-34-22-18-32(19-23-34)28-53(36-14-10-9-11-15-36)29-33-20-24-35(25-21-33)50-44(59)38-17-13-27-55(38)46(61)42(48(4,5)6)52-40(57)31-63-8;1-32(2)43(54-28-10-16-41(54)56)47(60)52-26-8-14-39(52)45(58)49-36-22-18-34(19-23-36)30-51(38-12-6-5-7-13-38)31-35-20-24-37(25-21-35)50-46(59)40-15-9-27-53(40)48(61)44(33(3)4)55-29-11-17-42(55)57;1-60-45(58)49-39(32-20-24-62-28-32)43(56)52-22-6-10-37(52)41(54)47-34-16-12-30(13-17-34)26-51(36-8-4-3-5-9-36)27-31-14-18-35(19-15-31)48-42(55)38-11-7-23-53(38)44(57)40(50-46(59)61-2)33-21-25-63-29-33;1-5-12-35(47-43(56)58-3)41(54)50-26-10-16-37(50)39(52)45-32-22-18-30(19-23-32)28-49(34-14-8-7-9-15-34)29-31-20-24-33(25-21-31)46-40(53)38-17-11-27-51(38)42(55)36(13-6-2)48-44(57)59-4;1-5-33(45-41(54)56-3)39(52)48-24-10-14-35(48)37(50)43-30-20-16-28(17-21-30)26-47(32-12-8-7-9-13-32)27-29-18-22-31(23-19-29)44-38(51)36-15-11-25-49(36)40(53)34(6-2)46-42(55)57-4/h13-15,18-19,22-29,34-35,41-44H,11-12,16-17,20-21,30-33H2,1-10H3,(H,53,60)(H,54,61)(H,55,64)(H,56,65);9-11,14-15,18-25,37-38,41-42H,12-13,16-17,26-31H2,1-8H3,(H,49,58)(H,50,59)(H,51,56)(H,52,57);5-7,12-13,18-25,32-33,39-40,43-44H,8-11,14-17,26-31H2,1-4H3,(H,49,58)(H,50,59);3-5,8-9,12-19,32-33,37-40H,6-7,10-11,20-29H2,1-2H3,(H,47,54)(H,48,55)(H,49,58)(H,50,59);5-9,14-15,18-25,35-38H,1-2,10-13,16-17,26-29H2,3-4H3,(H,45,52)(H,46,53)(H,47,56)(H,48,57);7-9,12-13,16-23,33-36H,5-6,10-11,14-15,24-27H2,1-4H3,(H,43,50)(H,44,51)(H,45,54)(H,46,55)/t34-,35-,41-,42-,43-,44-;37-,38-,41+,42+;39-,40-,43-,44-;32-,33-,37-,38-,39-,40-;35-,36-,37-,38-;33-,34-,35-,36-/m000000/s1.
What are the key properties of tert-butyl N-[(2S,3S)-3-methyl-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-[(3R)-oxolan-3-yl]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide?
tert-butyl N-[(2S,3S)-3-methyl-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-[(3R)-oxolan-3-yl]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 5084.22 g/mol, XLogP of 34.43, 96 rotatable bonds, 22 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-3-methyl-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(1S)-2-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-[(3R)-oxolan-3-yl]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-[(3R)-oxolan-3-yl]ethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 157119773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).