2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(3S)-2-[(2S)-2-[1-[(4-tert-butylphenyl)methoxy]ethyl]-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[8-[(3S)-2-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-6-(cyclopropylmethyl)-4,5,8-trioxooctanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S,3S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-3-prop-2-enylpyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-methylpropyl (3S)-3-cyclohexyl-4-oxo-4-[(8S)-8-[4,5,8-trioxo-8-[(2-oxo-1-phenylpropyl)amino]-3-propyloctanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]butanoate;2-methylpropyl (3S)-3-[(3S)-3-[3-(cyclopropylmethyl)-8-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,10-dithia-2-azaspiro[4.5]decane-2-carbonyl]-4,4-dimethylpentanoate

C287H399F2N15O62S8 — CID 161169916

IUPAC2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(3S)-2-[(2S)-2-[1-[(4-tert-butylphenyl)methoxy]ethyl]-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[8-[(3S)-2-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-6-(cyclopropylmethyl)-4,5,8-trioxooctanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S,3S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-3-prop-2-enylpyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-methylpropyl (3S)-3-cyclohexyl-4-oxo-4-[(8S)-8-[4,5,8-trioxo-8-[(2-oxo-1-phenylpropyl)amino]-3-propyloctanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]butanoate;2-methylpropyl (3S)-3-[(3S)-3-[3-(cyclopropylmethyl)-8-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,10-dithia-2-azaspiro[4.5]decane-2-carbonyl]-4,4-dimethylpentanoate
SMILESC=CC[C@H]1CCN(C(=O)[C@@H](CC(=O)OCC(C)C)C2CCCCC2)[C@@H]1C(=O)CC(CCC)C(=O)C(=O)CCC(=O)NC(C(=O)O)c1ccccc1.CC(C)COC(=O)C[C@H](C(=O)N1CC2(C[C@H]1C(=O)CC(CC1CC1)C(=O)C(=O)CCC(=O)NC(C(=O)N(C)C)c1ccccc1)SCCCS2)C(C)(C)C.CC(C)COC(=O)C[C@H](C(=O)N1CC2(C[C@H]1C(=O)CC(CC1CC1)C(=O)C(=O)CCC(=O)NC(C(=O)O)c1ccccc1)SCCCS2)C1CCCCC1.CCCC(CC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](CC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)CCC(=O)NC(C(=O)O)c1ccccc1.CCCC(CC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](CC(=O)OCC(C)C)C(C)OCc1ccc(C(C)(C)C)cc1)SCCCS2)C(=O)C(=O)CCC(=O)NC(C(=O)O)c1ccccc1.CCCC(CC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](CC(=O)OCC(C)C)C1CCCCC1)SCCS2)C(=O)C(=O)CCC(=O)NC(C(C)=O)c1ccccc1.CCCC(CC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](CC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)CCC(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C47H64N2O10S2.C41H59N3O8S2.C41H56N2O9S2.C41H58N2O9.C40H56N2O9.C40H56N2O8S2.C37H50F2N2O9/c1-8-13-34(43(54)38(50)20-21-40(52)48-42(45(56)57)33-14-10-9-11-15-33)24-39(51)37-26-47(60-22-12-23-61-47)29-49(37)44(55)36(25-41(53)59-27-30(2)3)31(4)58-28-32-16-18-35(19-17-32)46(5,6)7;1-26(2)24-52-35(48)22-30(40(3,4)5)38(50)44-25-41(53-18-11-19-54-41)23-31(44)33(46)21-29(20-27-14-15-27)37(49)32(45)16-17-34(47)42-36(39(51)43(6)7)28-12-9-8-10-13-28;1-26(2)24-52-36(47)22-31(28-10-5-3-6-11-28)39(49)43-25-41(53-18-9-19-54-41)23-32(43)34(45)21-30(20-27-14-15-27)38(48)33(44)16-17-35(46)42-37(40(50)51)29-12-7-4-8-13-29;1-4-13-30(39(48)34(44)20-21-36(46)42-38(41(50)51)28-16-9-6-10-17-28)23-35(45)33-22-29-18-11-12-19-32(29)43(33)40(49)31(27-14-7-5-8-15-27)24-37(47)52-25-26(2)3;1-5-13-29-21-22-42(39(48)31(27-15-9-7-10-16-27)24-35(46)51-25-26(3)4)37(29)33(44)23-30(14-6-2)38(47)32(43)19-20-34(45)41-36(40(49)50)28-17-11-8-12-18-28;1-5-12-30(38(48)33(44)17-18-35(46)41-37(27(4)43)29-15-10-7-11-16-29)21-34(45)32-23-40(51-19-20-52-40)25-42(32)39(49)31(28-13-8-6-9-14-28)22-36(47)50-24-26(2)3;1-4-11-26(34(46)29(42)16-17-31(44)40-33(36(48)49)25-14-9-6-10-15-25)18-30(43)28-20-37(38,39)22-41(28)35(47)27(24-12-7-5-8-13-24)19-32(45)50-21-23(2)3/h9-11,14-19,30-31,34,36-37,42H,8,12-13,20-29H2,1-7H3,(H,48,52)(H,56,57);8-10,12-13,26-27,29-31,36H,11,14-25H2,1-7H3,(H,42,47);4,7-8,12-13,26-28,30-32,37H,3,5-6,9-11,14-25H2,1-2H3,(H,42,46)(H,50,51);6,9-10,16-17,26-27,29-33,38H,4-5,7-8,11-15,18-25H2,1-3H3,(H,42,46)(H,50,51);5,8,11-12,17-18,26-27,29-31,36-37H,1,6-7,9-10,13-16,19-25H2,2-4H3,(H,41,45)(H,49,50);7,10-11,15-16,26,28,30-32,37H,5-6,8-9,12-14,17-25H2,1-4H3,(H,41,46);6,9-10,14-15,23-24,26-28,33H,4-5,7-8,11-13,16-22H2,1-3H3,(H,40,44)(H,48,49)/t31?,34?,36-,37-,42?;29?,30-,31+,36?;30?,31-,32-,37?;29-,30?,31-,32-,33-,38?;29-,30?,31-,36?,37-;30?,31-,32-,37?;26?,27-,28-,33?/m0100000/s1
InChIKeyURAUYAGPKPFLRH-WRUDMOSHSA-N
MW5345.92 g/mol
LogP42.82
Rot. Bonds137

About 2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(3S)-2-[(2S)-2-[1-[(4-tert-butylphenyl)methoxy]ethyl]-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[8-[(3S)-2-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-6-(cyclopropylmethyl)-4,5,8-trioxooctanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S,3S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-3-prop-2-enylpyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-methylpropyl (3S)-3-cyclohexyl-4-oxo-4-[(8S)-8-[4,5,8-trioxo-8-[(2-oxo-1-phenylpropyl)amino]-3-propyloctanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]butanoate;2-methylpropyl (3S)-3-[(3S)-3-[3-(cyclopropylmethyl)-8-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,10-dithia-2-azaspiro[4.5]decane-2-carbonyl]-4,4-dimethylpentanoate

2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(3S)-2-[(2S)-2-[1-[(4-tert-butylphenyl)methoxy]ethyl]-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[8-[(3S)-2-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-6-(cyclopropylmethyl)-4,5,8-trioxooctanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S,3S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-3-prop-2-enylpyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-methylpropyl (3S)-3-cyclohexyl-4-oxo-4-[(8S)-8-[4,5,8-trioxo-8-[(2-oxo-1-phenylpropyl)amino]-3-propyloctanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]butanoate;2-methylpropyl (3S)-3-[(3S)-3-[3-(cyclopropylmethyl)-8-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,10-dithia-2-azaspiro[4.5]decane-2-carbonyl]-4,4-dimethylpentanoate (PubChem CID 161169916) has the molecular formula C287H399F2N15O62S8 and a molecular weight of 5345.92 g/mol. Its IUPAC name is 2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(3S)-2-[(2S)-2-[1-[(4-tert-butylphenyl)methoxy]ethyl]-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[8-[(3S)-2-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-6-(cyclopropylmethyl)-4,5,8-trioxooctanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S,3S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-3-prop-2-enylpyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-methylpropyl (3S)-3-cyclohexyl-4-oxo-4-[(8S)-8-[4,5,8-trioxo-8-[(2-oxo-1-phenylpropyl)amino]-3-propyloctanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]butanoate;2-methylpropyl (3S)-3-[(3S)-3-[3-(cyclopropylmethyl)-8-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,10-dithia-2-azaspiro[4.5]decane-2-carbonyl]-4,4-dimethylpentanoate.

Molecular Properties

Compound Name2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(3S)-2-[(2S)-2-[1-[(4-tert-butylphenyl)methoxy]ethyl]-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[8-[(3S)-2-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-6-(cyclopropylmethyl)-4,5,8-trioxooctanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S,3S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-3-prop-2-enylpyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-methylpropyl (3S)-3-cyclohexyl-4-oxo-4-[(8S)-8-[4,5,8-trioxo-8-[(2-oxo-1-phenylpropyl)amino]-3-propyloctanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]butanoate;2-methylpropyl (3S)-3-[(3S)-3-[3-(cyclopropylmethyl)-8-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,10-dithia-2-azaspiro[4.5]decane-2-carbonyl]-4,4-dimethylpentanoate
PubChem CID161169916
Molecular FormulaC287H399F2N15O62S8
Molecular Weight5345.92 g/mol
Exact Mass5341.63
IUPAC Name2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(3S)-2-[(2S)-2-[1-[(4-tert-butylphenyl)methoxy]ethyl]-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[8-[(3S)-2-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-6-(cyclopropylmethyl)-4,5,8-trioxooctanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S,3S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-3-prop-2-enylpyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-methylpropyl (3S)-3-cyclohexyl-4-oxo-4-[(8S)-8-[4,5,8-trioxo-8-[(2-oxo-1-phenylpropyl)amino]-3-propyloctanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]butanoate;2-methylpropyl (3S)-3-[(3S)-3-[3-(cyclopropylmethyl)-8-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,10-dithia-2-azaspiro[4.5]decane-2-carbonyl]-4,4-dimethylpentanoate
SMILESC=CC[C@H]1CCN(C(=O)[C@@H](CC(=O)OCC(C)C)C2CCCCC2)[C@@H]1C(=O)CC(CCC)C(=O)C(=O)CCC(=O)NC(C(=O)O)c1ccccc1.CC(C)COC(=O)C[C@H](C(=O)N1CC2(C[C@H]1C(=O)CC(CC1CC1)C(=O)C(=O)CCC(=O)NC(C(=O)N(C)C)c1ccccc1)SCCCS2)C(C)(C)C.CC(C)COC(=O)C[C@H](C(=O)N1CC2(C[C@H]1C(=O)CC(CC1CC1)C(=O)C(=O)CCC(=O)NC(C(=O)O)c1ccccc1)SCCCS2)C1CCCCC1.CCCC(CC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](CC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)CCC(=O)NC(C(=O)O)c1ccccc1.CCCC(CC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](CC(=O)OCC(C)C)C(C)OCc1ccc(C(C)(C)C)cc1)SCCCS2)C(=O)C(=O)CCC(=O)NC(C(=O)O)c1ccccc1.CCCC(CC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](CC(=O)OCC(C)C)C1CCCCC1)SCCS2)C(=O)C(=O)CCC(=O)NC(C(C)=O)c1ccccc1.CCCC(CC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](CC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)CCC(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C47H64N2O10S2.C41H59N3O8S2.C41H56N2O9S2.C41H58N2O9.C40H56N2O9.C40H56N2O8S2.C37H50F2N2O9/c1-8-13-34(43(54)38(50)20-21-40(52)48-42(45(56)57)33-14-10-9-11-15-33)24-39(51)37-26-47(60-22-12-23-61-47)29-49(37)44(55)36(25-41(53)59-27-30(2)3)31(4)58-28-32-16-18-35(19-17-32)46(5,6)7;1-26(2)24-52-35(48)22-30(40(3,4)5)38(50)44-25-41(53-18-11-19-54-41)23-31(44)33(46)21-29(20-27-14-15-27)37(49)32(45)16-17-34(47)42-36(39(51)43(6)7)28-12-9-8-10-13-28;1-26(2)24-52-36(47)22-31(28-10-5-3-6-11-28)39(49)43-25-41(53-18-9-19-54-41)23-32(43)34(45)21-30(20-27-14-15-27)38(48)33(44)16-17-35(46)42-37(40(50)51)29-12-7-4-8-13-29;1-4-13-30(39(48)34(44)20-21-36(46)42-38(41(50)51)28-16-9-6-10-17-28)23-35(45)33-22-29-18-11-12-19-32(29)43(33)40(49)31(27-14-7-5-8-15-27)24-37(47)52-25-26(2)3;1-5-13-29-21-22-42(39(48)31(27-15-9-7-10-16-27)24-35(46)51-25-26(3)4)37(29)33(44)23-30(14-6-2)38(47)32(43)19-20-34(45)41-36(40(49)50)28-17-11-8-12-18-28;1-5-12-30(38(48)33(44)17-18-35(46)41-37(27(4)43)29-15-10-7-11-16-29)21-34(45)32-23-40(51-19-20-52-40)25-42(32)39(49)31(28-13-8-6-9-14-28)22-36(47)50-24-26(2)3;1-4-11-26(34(46)29(42)16-17-31(44)40-33(36(48)49)25-14-9-6-10-15-25)18-30(43)28-20-37(38,39)22-41(28)35(47)27(24-12-7-5-8-13-24)19-32(45)50-21-23(2)3/h9-11,14-19,30-31,34,36-37,42H,8,12-13,20-29H2,1-7H3,(H,48,52)(H,56,57);8-10,12-13,26-27,29-31,36H,11,14-25H2,1-7H3,(H,42,47);4,7-8,12-13,26-28,30-32,37H,3,5-6,9-11,14-25H2,1-2H3,(H,42,46)(H,50,51);6,9-10,16-17,26-27,29-33,38H,4-5,7-8,11-15,18-25H2,1-3H3,(H,42,46)(H,50,51);5,8,11-12,17-18,26-27,29-31,36-37H,1,6-7,9-10,13-16,19-25H2,2-4H3,(H,41,45)(H,49,50);7,10-11,15-16,26,28,30-32,37H,5-6,8-9,12-14,17-25H2,1-4H3,(H,41,46);6,9-10,14-15,23-24,26-28,33H,4-5,7-8,11-13,16-22H2,1-3H3,(H,40,44)(H,48,49)/t31?,34?,36-,37-,42?;29?,30-,31+,36?;30?,31-,32-,37?;29-,30?,31-,32-,33-,38?;29-,30?,31-,36?,37-;30?,31-,32-,37?;26?,27-,28-,33?/m0100000/s1
InChIKeyURAUYAGPKPFLRH-WRUDMOSHSA-N
XLogP42.82
TPSA1121.55 Ų
H-Bond Donors12
H-Bond Acceptors65
Rotatable Bonds137
Heavy Atoms374
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005345.92
LogP ≤ 542.82
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1065

Analyze 2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(3S)-2-[(2S)-2-[1-[(4-tert-butylphenyl)methoxy]ethyl]-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[8-[(3S)-2-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-6-(cyclopropylmethyl)-4,5,8-trioxooctanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S,3S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-3-prop-2-enylpyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-methylpropyl (3S)-3-cyclohexyl-4-oxo-4-[(8S)-8-[4,5,8-trioxo-8-[(2-oxo-1-phenylpropyl)amino]-3-propyloctanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]butanoate;2-methylpropyl (3S)-3-[(3S)-3-[3-(cyclopropylmethyl)-8-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,10-dithia-2-azaspiro[4.5]decane-2-carbonyl]-4,4-dimethylpentanoate with MolForge

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

Launch Full Analysis

Related Compounds

2-methylpropyl (3S)-3-[(2S)-2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4,4-dimethylpyrrolidine-1-carbonyl]-4-phenylpentanoate
CID 58263154
tert-butyl (3S)-3-[(1R,2S,5S)-2-[3-butyl-8-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4,4-dimethylpentanoate;carbon dioxide;3-methylbutan-2-yl (3S)-4-[(1S,2S,5R)-2-[8-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-(1-methylcyclohexyl)-4-oxobutanoate;2-methylpropyl (3S)-3-cyclohexyl-4-[(1S,2S,5R)-2-[8-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate;2-methylpropyl (3S)-3-cyclohexyl-4-[(1S,2S,5R,6R)-2-[8-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-6-ethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate;2-methylpropyl (3S)-4-[(2S)-2-[8-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4,4-dimethylpyrrolidin-1-yl]-3-(4,4-dimethylcyclohexyl)-4-oxobutanoate;2-methylpropyl (3S)-3-[(2S,5S)-2-[8-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-5-methylpyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;propan-2-yl (3S)-3-[(2S)-2-[8-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-3-(2-methylpropyl)-4,5,8-trioxooctanoyl]-4,4-dimethylpyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;propan-2-yl (3S)-3-[(1R,2S,5S)-2-[8-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4,4-dimethylpentanoate
CID 159682698
2-methylpropyl 3-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidine-1-carbonyl]-4-methylpentanoate
CID 152901351
2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(8S)-8-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamate
CID 11535122
tert-butyl N-[1-cyclohexyl-2-[3-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxoethyl]carbamate
CID 58262996
tert-butyl N-[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 158004545
tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-[3-(cyclobutylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;propane
CID 123209877
tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-[(1R,2S,5S)-2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 58263184
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-6-[2-[(2S,4R)-1-(2,5-dicyclohexyl-4-oxopentanoyl)-4-phenylmethoxypyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanamide
CID 149274338
tert-butyl 7-[2-[(1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1S,2S,5R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;bis(dichloromethane);N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-6-[2-[(1S,2S,5R)-3-[(2S)-3,3-dimethyl-2-(phenylcarbamoylamino)butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-4,5-dioxononanamide;propane
CID 160700806
2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-3-prop-2-enylpyrrolidine-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid
CID 21016196
(2S)-2-[[2-[[3-[[1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-3-prop-2-enylpyrrolidine-2-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid
CID 58769921

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(3S)-2-[(2S)-2-[1-[(4-tert-butylphenyl)methoxy]ethyl]-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[8-[(3S)-2-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-6-(cyclopropylmethyl)-4,5,8-trioxooctanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S,3S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-3-prop-2-enylpyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-methylpropyl (3S)-3-cyclohexyl-4-oxo-4-[(8S)-8-[4,5,8-trioxo-8-[(2-oxo-1-phenylpropyl)amino]-3-propyloctanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]butanoate;2-methylpropyl (3S)-3-[(3S)-3-[3-(cyclopropylmethyl)-8-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,10-dithia-2-azaspiro[4.5]decane-2-carbonyl]-4,4-dimethylpentanoate?
The IUPAC name of 2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(3S)-2-[(2S)-2-[1-[(4-tert-butylphenyl)methoxy]ethyl]-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[8-[(3S)-2-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-6-(cyclopropylmethyl)-4,5,8-trioxooctanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S,3S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-3-prop-2-enylpyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-methylpropyl (3S)-3-cyclohexyl-4-oxo-4-[(8S)-8-[4,5,8-trioxo-8-[(2-oxo-1-phenylpropyl)amino]-3-propyloctanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]butanoate;2-methylpropyl (3S)-3-[(3S)-3-[3-(cyclopropylmethyl)-8-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,10-dithia-2-azaspiro[4.5]decane-2-carbonyl]-4,4-dimethylpentanoate (CID 161169916) is 2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(3S)-2-[(2S)-2-[1-[(4-tert-butylphenyl)methoxy]ethyl]-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[8-[(3S)-2-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-6-(cyclopropylmethyl)-4,5,8-trioxooctanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S,3S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-3-prop-2-enylpyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-methylpropyl (3S)-3-cyclohexyl-4-oxo-4-[(8S)-8-[4,5,8-trioxo-8-[(2-oxo-1-phenylpropyl)amino]-3-propyloctanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]butanoate;2-methylpropyl (3S)-3-[(3S)-3-[3-(cyclopropylmethyl)-8-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,10-dithia-2-azaspiro[4.5]decane-2-carbonyl]-4,4-dimethylpentanoate.
What is the SMILES notation for 2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(3S)-2-[(2S)-2-[1-[(4-tert-butylphenyl)methoxy]ethyl]-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[8-[(3S)-2-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-6-(cyclopropylmethyl)-4,5,8-trioxooctanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S,3S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-3-prop-2-enylpyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-methylpropyl (3S)-3-cyclohexyl-4-oxo-4-[(8S)-8-[4,5,8-trioxo-8-[(2-oxo-1-phenylpropyl)amino]-3-propyloctanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]butanoate;2-methylpropyl (3S)-3-[(3S)-3-[3-(cyclopropylmethyl)-8-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,10-dithia-2-azaspiro[4.5]decane-2-carbonyl]-4,4-dimethylpentanoate?
The canonical SMILES for 2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(3S)-2-[(2S)-2-[1-[(4-tert-butylphenyl)methoxy]ethyl]-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[8-[(3S)-2-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-6-(cyclopropylmethyl)-4,5,8-trioxooctanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S,3S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-3-prop-2-enylpyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-methylpropyl (3S)-3-cyclohexyl-4-oxo-4-[(8S)-8-[4,5,8-trioxo-8-[(2-oxo-1-phenylpropyl)amino]-3-propyloctanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]butanoate;2-methylpropyl (3S)-3-[(3S)-3-[3-(cyclopropylmethyl)-8-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,10-dithia-2-azaspiro[4.5]decane-2-carbonyl]-4,4-dimethylpentanoate is C=CC[C@H]1CCN(C(=O)[C@@H](CC(=O)OCC(C)C)C2CCCCC2)[C@@H]1C(=O)CC(CCC)C(=O)C(=O)CCC(=O)NC(C(=O)O)c1ccccc1.CC(C)COC(=O)C[C@H](C(=O)N1CC2(C[C@H]1C(=O)CC(CC1CC1)C(=O)C(=O)CCC(=O)NC(C(=O)N(C)C)c1ccccc1)SCCCS2)C(C)(C)C.CC(C)COC(=O)C[C@H](C(=O)N1CC2(C[C@H]1C(=O)CC(CC1CC1)C(=O)C(=O)CCC(=O)NC(C(=O)O)c1ccccc1)SCCCS2)C1CCCCC1.CCCC(CC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](CC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)CCC(=O)NC(C(=O)O)c1ccccc1.CCCC(CC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](CC(=O)OCC(C)C)C(C)OCc1ccc(C(C)(C)C)cc1)SCCCS2)C(=O)C(=O)CCC(=O)NC(C(=O)O)c1ccccc1.CCCC(CC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](CC(=O)OCC(C)C)C1CCCCC1)SCCS2)C(=O)C(=O)CCC(=O)NC(C(C)=O)c1ccccc1.CCCC(CC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](CC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)CCC(=O)NC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(3S)-2-[(2S)-2-[1-[(4-tert-butylphenyl)methoxy]ethyl]-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[8-[(3S)-2-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-6-(cyclopropylmethyl)-4,5,8-trioxooctanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S,3S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-3-prop-2-enylpyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-methylpropyl (3S)-3-cyclohexyl-4-oxo-4-[(8S)-8-[4,5,8-trioxo-8-[(2-oxo-1-phenylpropyl)amino]-3-propyloctanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]butanoate;2-methylpropyl (3S)-3-[(3S)-3-[3-(cyclopropylmethyl)-8-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,10-dithia-2-azaspiro[4.5]decane-2-carbonyl]-4,4-dimethylpentanoate?
The InChIKey is URAUYAGPKPFLRH-WRUDMOSHSA-N. The full InChI is InChI=1S/C47H64N2O10S2.C41H59N3O8S2.C41H56N2O9S2.C41H58N2O9.C40H56N2O9.C40H56N2O8S2.C37H50F2N2O9/c1-8-13-34(43(54)38(50)20-21-40(52)48-42(45(56)57)33-14-10-9-11-15-33)24-39(51)37-26-47(60-22-12-23-61-47)29-49(37)44(55)36(25-41(53)59-27-30(2)3)31(4)58-28-32-16-18-35(19-17-32)46(5,6)7;1-26(2)24-52-35(48)22-30(40(3,4)5)38(50)44-25-41(53-18-11-19-54-41)23-31(44)33(46)21-29(20-27-14-15-27)37(49)32(45)16-17-34(47)42-36(39(51)43(6)7)28-12-9-8-10-13-28;1-26(2)24-52-36(47)22-31(28-10-5-3-6-11-28)39(49)43-25-41(53-18-9-19-54-41)23-32(43)34(45)21-30(20-27-14-15-27)38(48)33(44)16-17-35(46)42-37(40(50)51)29-12-7-4-8-13-29;1-4-13-30(39(48)34(44)20-21-36(46)42-38(41(50)51)28-16-9-6-10-17-28)23-35(45)33-22-29-18-11-12-19-32(29)43(33)40(49)31(27-14-7-5-8-15-27)24-37(47)52-25-26(2)3;1-5-13-29-21-22-42(39(48)31(27-15-9-7-10-16-27)24-35(46)51-25-26(3)4)37(29)33(44)23-30(14-6-2)38(47)32(43)19-20-34(45)41-36(40(49)50)28-17-11-8-12-18-28;1-5-12-30(38(48)33(44)17-18-35(46)41-37(27(4)43)29-15-10-7-11-16-29)21-34(45)32-23-40(51-19-20-52-40)25-42(32)39(49)31(28-13-8-6-9-14-28)22-36(47)50-24-26(2)3;1-4-11-26(34(46)29(42)16-17-31(44)40-33(36(48)49)25-14-9-6-10-15-25)18-30(43)28-20-37(38,39)22-41(28)35(47)27(24-12-7-5-8-13-24)19-32(45)50-21-23(2)3/h9-11,14-19,30-31,34,36-37,42H,8,12-13,20-29H2,1-7H3,(H,48,52)(H,56,57);8-10,12-13,26-27,29-31,36H,11,14-25H2,1-7H3,(H,42,47);4,7-8,12-13,26-28,30-32,37H,3,5-6,9-11,14-25H2,1-2H3,(H,42,46)(H,50,51);6,9-10,16-17,26-27,29-33,38H,4-5,7-8,11-15,18-25H2,1-3H3,(H,42,46)(H,50,51);5,8,11-12,17-18,26-27,29-31,36-37H,1,6-7,9-10,13-16,19-25H2,2-4H3,(H,41,45)(H,49,50);7,10-11,15-16,26,28,30-32,37H,5-6,8-9,12-14,17-25H2,1-4H3,(H,41,46);6,9-10,14-15,23-24,26-28,33H,4-5,7-8,11-13,16-22H2,1-3H3,(H,40,44)(H,48,49)/t31?,34?,36-,37-,42?;29?,30-,31+,36?;30?,31-,32-,37?;29-,30?,31-,32-,33-,38?;29-,30?,31-,36?,37-;30?,31-,32-,37?;26?,27-,28-,33?/m0100000/s1.
What are the key properties of 2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(3S)-2-[(2S)-2-[1-[(4-tert-butylphenyl)methoxy]ethyl]-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[8-[(3S)-2-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-6-(cyclopropylmethyl)-4,5,8-trioxooctanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S,3S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-3-prop-2-enylpyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-methylpropyl (3S)-3-cyclohexyl-4-oxo-4-[(8S)-8-[4,5,8-trioxo-8-[(2-oxo-1-phenylpropyl)amino]-3-propyloctanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]butanoate;2-methylpropyl (3S)-3-[(3S)-3-[3-(cyclopropylmethyl)-8-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,10-dithia-2-azaspiro[4.5]decane-2-carbonyl]-4,4-dimethylpentanoate?
2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(3S)-2-[(2S)-2-[1-[(4-tert-butylphenyl)methoxy]ethyl]-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[8-[(3S)-2-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-6-(cyclopropylmethyl)-4,5,8-trioxooctanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S,3S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-3-prop-2-enylpyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-methylpropyl (3S)-3-cyclohexyl-4-oxo-4-[(8S)-8-[4,5,8-trioxo-8-[(2-oxo-1-phenylpropyl)amino]-3-propyloctanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]butanoate;2-methylpropyl (3S)-3-[(3S)-3-[3-(cyclopropylmethyl)-8-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,10-dithia-2-azaspiro[4.5]decane-2-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 5345.92 g/mol, XLogP of 42.82, 137 rotatable bonds, 12 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(3S)-2-[(2S)-2-[1-[(4-tert-butylphenyl)methoxy]ethyl]-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-[[8-[(3S)-2-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-6-(cyclopropylmethyl)-4,5,8-trioxooctanoyl]amino]-2-phenylacetic acid;2-[[6-[2-[(2S,3S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-3-prop-2-enylpyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;2-methylpropyl (3S)-3-cyclohexyl-4-oxo-4-[(8S)-8-[4,5,8-trioxo-8-[(2-oxo-1-phenylpropyl)amino]-3-propyloctanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-7-yl]butanoate;2-methylpropyl (3S)-3-[(3S)-3-[3-(cyclopropylmethyl)-8-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,10-dithia-2-azaspiro[4.5]decane-2-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 161169916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).