tert-butyl (4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]pentanoate;tert-butyl (4R)-4-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate;tert-butyl 3-[(6S,9R,13S)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate;tert-butyl 3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]propanoate;3-hydroxy-3-[1-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropyl]propanoic acid;4-hydroxy-4-(1-methylcyclopropyl)butan-2-one;(E,3S)-3-hydroxyoct-4-enoic acid;(2S)-N-[1-(1-hydroxy-3-oxobutyl)cyclopropyl]-2-methyl-3-tritylsulfanylpropanamide;1-methylcyclopropane-1-carboxylic acid;1-(1-methylcyclopropyl)butane-1,3-dione

C273H348N16O52S7 — CID 159839358

IUPACtert-butyl (4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]pentanoate;tert-butyl (4R)-4-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate;tert-butyl 3-[(6S,9R,13S)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate;tert-butyl 3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]propanoate;3-hydroxy-3-[1-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropyl]propanoic acid;4-hydroxy-4-(1-methylcyclopropyl)butan-2-one;(E,3S)-3-hydroxyoct-4-enoic acid;(2S)-N-[1-(1-hydroxy-3-oxobutyl)cyclopropyl]-2-methyl-3-tritylsulfanylpropanamide;1-methylcyclopropane-1-carboxylic acid;1-(1-methylcyclopropyl)butane-1,3-dione
SMILESCC(=O)CC(=O)C1(C)CC1.CC(=O)CC(O)C1(C)CC1.CC(=O)CC(O)C1(NC(=O)[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC[C@@H](CCC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)CC1.CC(=O)CC(O)C1(NC(=O)[C@H](C)CSC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.CC(C)(C)OC(=O)CC[C@H]1NC(=O)C[C@H]2/C=C\CCSSC[C@@H](NC1=O)C(=O)NC1(CC1)C(O)CC(=O)O2.CC1(C(=O)O)CC1.CCC/C=C/[C@@H](O)CC(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC1(C(O)CC(=O)O)CC1.CCC/C=C/[C@@H](O)CC(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC1(C(O)CC(C)=O)CC1.CCC/C=C/[C@@H](O)CC(=O)O.CCC/C=C/[C@@H]1CC(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NC2(CC2)C(O)CC(=O)O1
InChIInChI=1S/C53H59N3O7S.C46H59N3O8S.C45H57N3O9S.C45H55N3O8S.C30H33NO3S.C25H37N3O8S2.C8H14O3.C8H14O2.C8H12O2.C5H8O2/c1-36(57)32-47(58)52(30-31-52)56-49(60)46(35-64-53(37-18-8-5-9-19-37,38-20-10-6-11-21-38)39-22-12-7-13-23-39)54-33-40(28-29-48(59)63-51(2,3)4)55-50(61)62-34-45-43-26-16-14-24-41(43)42-25-15-17-27-44(42)45;1-6-7-11-24-36(51)30-40(53)47-37(25-26-41(54)57-44(3,4)5)42(55)48-38(43(56)49-45(27-28-45)39(52)29-32(2)50)31-58-46(33-18-12-8-13-19-33,34-20-14-9-15-21-34)35-22-16-10-17-23-35;1-5-6-10-23-34(49)28-38(51)46-35(24-25-40(54)57-43(2,3)4)41(55)47-36(42(56)48-44(26-27-44)37(50)29-39(52)53)30-58-45(31-17-11-7-12-18-31,32-19-13-8-14-20-32)33-21-15-9-16-22-33;1-5-6-10-23-34-28-38(50)46-35(24-25-39(51)56-43(2,3)4)41(53)47-36(42(54)48-44(26-27-44)37(49)29-40(52)55-34)30-57-45(31-17-11-7-12-18-31,32-19-13-8-14-20-32)33-21-15-9-16-22-33;1-22(28(34)31-29(18-19-29)27(33)20-23(2)32)21-35-30(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26;1-24(2,3)36-20(31)8-7-16-22(33)27-17-14-38-37-11-5-4-6-15(12-19(30)26-16)35-21(32)13-18(29)25(9-10-25)28-23(17)34;1-2-3-4-5-7(9)6-8(10)11;2*1-6(9)5-7(10)8(2)3-4-8;1-5(2-3-5)4(6)7/h5-27,40,45-47,54,58H,28-35H2,1-4H3,(H,55,61)(H,56,60);8-24,36-39,51-52H,6-7,25-31H2,1-5H3,(H,47,53)(H,48,55)(H,49,56);7-23,34-37,49-50H,5-6,24-30H2,1-4H3,(H,46,51)(H,47,55)(H,48,56)(H,52,53);7-23,34-37,49H,5-6,24-30H2,1-4H3,(H,46,50)(H,47,53)(H,48,54);3-17,22,27,33H,18-21H2,1-2H3,(H,31,34);4,6,15-18,29H,5,7-14H2,1-3H3,(H,26,30)(H,27,33)(H,28,34);4-5,7,9H,2-3,6H2,1H3,(H,10,11);7,10H,3-5H2,1-2H3;3-5H2,1-2H3;2-3H2,1H3,(H,6,7)/b;24-11+;2*23-10+;;6-4-;5-4+;;;/t40-,46-,47?;36-,37-,38-,39?;2*34-,35-,36-,37?;22-,27?;15-,16-,17-,18?;7-;;;/m1111111.../s1
InChIKeyNOMGQLDPOQYXFF-VSYUECJJSA-N
MW4910.32 g/mol
LogP36.84
Rot. Bonds102

About tert-butyl (4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]pentanoate;tert-butyl (4R)-4-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate;tert-butyl 3-[(6S,9R,13S)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate;tert-butyl 3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]propanoate;3-hydroxy-3-[1-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropyl]propanoic acid;4-hydroxy-4-(1-methylcyclopropyl)butan-2-one;(E,3S)-3-hydroxyoct-4-enoic acid;(2S)-N-[1-(1-hydroxy-3-oxobutyl)cyclopropyl]-2-methyl-3-tritylsulfanylpropanamide;1-methylcyclopropane-1-carboxylic acid;1-(1-methylcyclopropyl)butane-1,3-dione

tert-butyl (4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]pentanoate;tert-butyl (4R)-4-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate;tert-butyl 3-[(6S,9R,13S)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate;tert-butyl 3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]propanoate;3-hydroxy-3-[1-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropyl]propanoic acid;4-hydroxy-4-(1-methylcyclopropyl)butan-2-one;(E,3S)-3-hydroxyoct-4-enoic acid;(2S)-N-[1-(1-hydroxy-3-oxobutyl)cyclopropyl]-2-methyl-3-tritylsulfanylpropanamide;1-methylcyclopropane-1-carboxylic acid;1-(1-methylcyclopropyl)butane-1,3-dione (PubChem CID 159839358) has the molecular formula C273H348N16O52S7 and a molecular weight of 4910.32 g/mol. Its IUPAC name is tert-butyl (4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]pentanoate;tert-butyl (4R)-4-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate;tert-butyl 3-[(6S,9R,13S)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate;tert-butyl 3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]propanoate;3-hydroxy-3-[1-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropyl]propanoic acid;4-hydroxy-4-(1-methylcyclopropyl)butan-2-one;(E,3S)-3-hydroxyoct-4-enoic acid;(2S)-N-[1-(1-hydroxy-3-oxobutyl)cyclopropyl]-2-methyl-3-tritylsulfanylpropanamide;1-methylcyclopropane-1-carboxylic acid;1-(1-methylcyclopropyl)butane-1,3-dione.

Molecular Properties

Compound Nametert-butyl (4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]pentanoate;tert-butyl (4R)-4-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate;tert-butyl 3-[(6S,9R,13S)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate;tert-butyl 3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]propanoate;3-hydroxy-3-[1-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropyl]propanoic acid;4-hydroxy-4-(1-methylcyclopropyl)butan-2-one;(E,3S)-3-hydroxyoct-4-enoic acid;(2S)-N-[1-(1-hydroxy-3-oxobutyl)cyclopropyl]-2-methyl-3-tritylsulfanylpropanamide;1-methylcyclopropane-1-carboxylic acid;1-(1-methylcyclopropyl)butane-1,3-dione
PubChem CID159839358
Molecular FormulaC273H348N16O52S7
Molecular Weight4910.32 g/mol
Exact Mass4906.31
IUPAC Nametert-butyl (4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]pentanoate;tert-butyl (4R)-4-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate;tert-butyl 3-[(6S,9R,13S)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate;tert-butyl 3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]propanoate;3-hydroxy-3-[1-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropyl]propanoic acid;4-hydroxy-4-(1-methylcyclopropyl)butan-2-one;(E,3S)-3-hydroxyoct-4-enoic acid;(2S)-N-[1-(1-hydroxy-3-oxobutyl)cyclopropyl]-2-methyl-3-tritylsulfanylpropanamide;1-methylcyclopropane-1-carboxylic acid;1-(1-methylcyclopropyl)butane-1,3-dione
SMILESCC(=O)CC(=O)C1(C)CC1.CC(=O)CC(O)C1(C)CC1.CC(=O)CC(O)C1(NC(=O)[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC[C@@H](CCC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)CC1.CC(=O)CC(O)C1(NC(=O)[C@H](C)CSC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.CC(C)(C)OC(=O)CC[C@H]1NC(=O)C[C@H]2/C=C\CCSSC[C@@H](NC1=O)C(=O)NC1(CC1)C(O)CC(=O)O2.CC1(C(=O)O)CC1.CCC/C=C/[C@@H](O)CC(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC1(C(O)CC(=O)O)CC1.CCC/C=C/[C@@H](O)CC(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC1(C(O)CC(C)=O)CC1.CCC/C=C/[C@@H](O)CC(=O)O.CCC/C=C/[C@@H]1CC(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NC2(CC2)C(O)CC(=O)O1
InChIInChI=1S/C53H59N3O7S.C46H59N3O8S.C45H57N3O9S.C45H55N3O8S.C30H33NO3S.C25H37N3O8S2.C8H14O3.C8H14O2.C8H12O2.C5H8O2/c1-36(57)32-47(58)52(30-31-52)56-49(60)46(35-64-53(37-18-8-5-9-19-37,38-20-10-6-11-21-38)39-22-12-7-13-23-39)54-33-40(28-29-48(59)63-51(2,3)4)55-50(61)62-34-45-43-26-16-14-24-41(43)42-25-15-17-27-44(42)45;1-6-7-11-24-36(51)30-40(53)47-37(25-26-41(54)57-44(3,4)5)42(55)48-38(43(56)49-45(27-28-45)39(52)29-32(2)50)31-58-46(33-18-12-8-13-19-33,34-20-14-9-15-21-34)35-22-16-10-17-23-35;1-5-6-10-23-34(49)28-38(51)46-35(24-25-40(54)57-43(2,3)4)41(55)47-36(42(56)48-44(26-27-44)37(50)29-39(52)53)30-58-45(31-17-11-7-12-18-31,32-19-13-8-14-20-32)33-21-15-9-16-22-33;1-5-6-10-23-34-28-38(50)46-35(24-25-39(51)56-43(2,3)4)41(53)47-36(42(54)48-44(26-27-44)37(49)29-40(52)55-34)30-57-45(31-17-11-7-12-18-31,32-19-13-8-14-20-32)33-21-15-9-16-22-33;1-22(28(34)31-29(18-19-29)27(33)20-23(2)32)21-35-30(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26;1-24(2,3)36-20(31)8-7-16-22(33)27-17-14-38-37-11-5-4-6-15(12-19(30)26-16)35-21(32)13-18(29)25(9-10-25)28-23(17)34;1-2-3-4-5-7(9)6-8(10)11;2*1-6(9)5-7(10)8(2)3-4-8;1-5(2-3-5)4(6)7/h5-27,40,45-47,54,58H,28-35H2,1-4H3,(H,55,61)(H,56,60);8-24,36-39,51-52H,6-7,25-31H2,1-5H3,(H,47,53)(H,48,55)(H,49,56);7-23,34-37,49-50H,5-6,24-30H2,1-4H3,(H,46,51)(H,47,55)(H,48,56)(H,52,53);7-23,34-37,49H,5-6,24-30H2,1-4H3,(H,46,50)(H,47,53)(H,48,54);3-17,22,27,33H,18-21H2,1-2H3,(H,31,34);4,6,15-18,29H,5,7-14H2,1-3H3,(H,26,30)(H,27,33)(H,28,34);4-5,7,9H,2-3,6H2,1H3,(H,10,11);7,10H,3-5H2,1-2H3;3-5H2,1-2H3;2-3H2,1H3,(H,6,7)/b;24-11+;2*23-10+;;6-4-;5-4+;;;/t40-,46-,47?;36-,37-,38-,39?;2*34-,35-,36-,37?;22-,27?;15-,16-,17-,18?;7-;;;/m1111111.../s1
InChIKeyNOMGQLDPOQYXFF-VSYUECJJSA-N
XLogP36.84
TPSA1058.48 Ų
H-Bond Donors29
H-Bond Acceptors57
Rotatable Bonds102
Heavy Atoms348
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004910.32
LogP ≤ 536.84
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1057

Analyze tert-butyl (4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]pentanoate;tert-butyl (4R)-4-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate;tert-butyl 3-[(6S,9R,13S)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate;tert-butyl 3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]propanoate;3-hydroxy-3-[1-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropyl]propanoic acid;4-hydroxy-4-(1-methylcyclopropyl)butan-2-one;(E,3S)-3-hydroxyoct-4-enoic acid;(2S)-N-[1-(1-hydroxy-3-oxobutyl)cyclopropyl]-2-methyl-3-tritylsulfanylpropanamide;1-methylcyclopropane-1-carboxylic acid;1-(1-methylcyclopropyl)butane-1,3-dione with MolForge

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What is the IUPAC name of tert-butyl (4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]pentanoate;tert-butyl (4R)-4-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate;tert-butyl 3-[(6S,9R,13S)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate;tert-butyl 3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]propanoate;3-hydroxy-3-[1-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropyl]propanoic acid;4-hydroxy-4-(1-methylcyclopropyl)butan-2-one;(E,3S)-3-hydroxyoct-4-enoic acid;(2S)-N-[1-(1-hydroxy-3-oxobutyl)cyclopropyl]-2-methyl-3-tritylsulfanylpropanamide;1-methylcyclopropane-1-carboxylic acid;1-(1-methylcyclopropyl)butane-1,3-dione?
The IUPAC name of tert-butyl (4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]pentanoate;tert-butyl (4R)-4-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate;tert-butyl 3-[(6S,9R,13S)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate;tert-butyl 3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]propanoate;3-hydroxy-3-[1-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropyl]propanoic acid;4-hydroxy-4-(1-methylcyclopropyl)butan-2-one;(E,3S)-3-hydroxyoct-4-enoic acid;(2S)-N-[1-(1-hydroxy-3-oxobutyl)cyclopropyl]-2-methyl-3-tritylsulfanylpropanamide;1-methylcyclopropane-1-carboxylic acid;1-(1-methylcyclopropyl)butane-1,3-dione (CID 159839358) is tert-butyl (4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]pentanoate;tert-butyl (4R)-4-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate;tert-butyl 3-[(6S,9R,13S)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate;tert-butyl 3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]propanoate;3-hydroxy-3-[1-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropyl]propanoic acid;4-hydroxy-4-(1-methylcyclopropyl)butan-2-one;(E,3S)-3-hydroxyoct-4-enoic acid;(2S)-N-[1-(1-hydroxy-3-oxobutyl)cyclopropyl]-2-methyl-3-tritylsulfanylpropanamide;1-methylcyclopropane-1-carboxylic acid;1-(1-methylcyclopropyl)butane-1,3-dione.
What is the SMILES notation for tert-butyl (4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]pentanoate;tert-butyl (4R)-4-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate;tert-butyl 3-[(6S,9R,13S)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate;tert-butyl 3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]propanoate;3-hydroxy-3-[1-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropyl]propanoic acid;4-hydroxy-4-(1-methylcyclopropyl)butan-2-one;(E,3S)-3-hydroxyoct-4-enoic acid;(2S)-N-[1-(1-hydroxy-3-oxobutyl)cyclopropyl]-2-methyl-3-tritylsulfanylpropanamide;1-methylcyclopropane-1-carboxylic acid;1-(1-methylcyclopropyl)butane-1,3-dione?
The canonical SMILES for tert-butyl (4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]pentanoate;tert-butyl (4R)-4-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate;tert-butyl 3-[(6S,9R,13S)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate;tert-butyl 3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]propanoate;3-hydroxy-3-[1-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropyl]propanoic acid;4-hydroxy-4-(1-methylcyclopropyl)butan-2-one;(E,3S)-3-hydroxyoct-4-enoic acid;(2S)-N-[1-(1-hydroxy-3-oxobutyl)cyclopropyl]-2-methyl-3-tritylsulfanylpropanamide;1-methylcyclopropane-1-carboxylic acid;1-(1-methylcyclopropyl)butane-1,3-dione is CC(=O)CC(=O)C1(C)CC1.CC(=O)CC(O)C1(C)CC1.CC(=O)CC(O)C1(NC(=O)[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC[C@@H](CCC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)CC1.CC(=O)CC(O)C1(NC(=O)[C@H](C)CSC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.CC(C)(C)OC(=O)CC[C@H]1NC(=O)C[C@H]2/C=C\CCSSC[C@@H](NC1=O)C(=O)NC1(CC1)C(O)CC(=O)O2.CC1(C(=O)O)CC1.CCC/C=C/[C@@H](O)CC(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC1(C(O)CC(=O)O)CC1.CCC/C=C/[C@@H](O)CC(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC1(C(O)CC(C)=O)CC1.CCC/C=C/[C@@H](O)CC(=O)O.CCC/C=C/[C@@H]1CC(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NC2(CC2)C(O)CC(=O)O1.
What is the InChIKey of tert-butyl (4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]pentanoate;tert-butyl (4R)-4-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate;tert-butyl 3-[(6S,9R,13S)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate;tert-butyl 3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]propanoate;3-hydroxy-3-[1-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropyl]propanoic acid;4-hydroxy-4-(1-methylcyclopropyl)butan-2-one;(E,3S)-3-hydroxyoct-4-enoic acid;(2S)-N-[1-(1-hydroxy-3-oxobutyl)cyclopropyl]-2-methyl-3-tritylsulfanylpropanamide;1-methylcyclopropane-1-carboxylic acid;1-(1-methylcyclopropyl)butane-1,3-dione?
The InChIKey is NOMGQLDPOQYXFF-VSYUECJJSA-N. The full InChI is InChI=1S/C53H59N3O7S.C46H59N3O8S.C45H57N3O9S.C45H55N3O8S.C30H33NO3S.C25H37N3O8S2.C8H14O3.C8H14O2.C8H12O2.C5H8O2/c1-36(57)32-47(58)52(30-31-52)56-49(60)46(35-64-53(37-18-8-5-9-19-37,38-20-10-6-11-21-38)39-22-12-7-13-23-39)54-33-40(28-29-48(59)63-51(2,3)4)55-50(61)62-34-45-43-26-16-14-24-41(43)42-25-15-17-27-44(42)45;1-6-7-11-24-36(51)30-40(53)47-37(25-26-41(54)57-44(3,4)5)42(55)48-38(43(56)49-45(27-28-45)39(52)29-32(2)50)31-58-46(33-18-12-8-13-19-33,34-20-14-9-15-21-34)35-22-16-10-17-23-35;1-5-6-10-23-34(49)28-38(51)46-35(24-25-40(54)57-43(2,3)4)41(55)47-36(42(56)48-44(26-27-44)37(50)29-39(52)53)30-58-45(31-17-11-7-12-18-31,32-19-13-8-14-20-32)33-21-15-9-16-22-33;1-5-6-10-23-34-28-38(50)46-35(24-25-39(51)56-43(2,3)4)41(53)47-36(42(54)48-44(26-27-44)37(49)29-40(52)55-34)30-57-45(31-17-11-7-12-18-31,32-19-13-8-14-20-32)33-21-15-9-16-22-33;1-22(28(34)31-29(18-19-29)27(33)20-23(2)32)21-35-30(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26;1-24(2,3)36-20(31)8-7-16-22(33)27-17-14-38-37-11-5-4-6-15(12-19(30)26-16)35-21(32)13-18(29)25(9-10-25)28-23(17)34;1-2-3-4-5-7(9)6-8(10)11;2*1-6(9)5-7(10)8(2)3-4-8;1-5(2-3-5)4(6)7/h5-27,40,45-47,54,58H,28-35H2,1-4H3,(H,55,61)(H,56,60);8-24,36-39,51-52H,6-7,25-31H2,1-5H3,(H,47,53)(H,48,55)(H,49,56);7-23,34-37,49-50H,5-6,24-30H2,1-4H3,(H,46,51)(H,47,55)(H,48,56)(H,52,53);7-23,34-37,49H,5-6,24-30H2,1-4H3,(H,46,50)(H,47,53)(H,48,54);3-17,22,27,33H,18-21H2,1-2H3,(H,31,34);4,6,15-18,29H,5,7-14H2,1-3H3,(H,26,30)(H,27,33)(H,28,34);4-5,7,9H,2-3,6H2,1H3,(H,10,11);7,10H,3-5H2,1-2H3;3-5H2,1-2H3;2-3H2,1H3,(H,6,7)/b;24-11+;2*23-10+;;6-4-;5-4+;;;/t40-,46-,47?;36-,37-,38-,39?;2*34-,35-,36-,37?;22-,27?;15-,16-,17-,18?;7-;;;/m1111111.../s1.
What are the key properties of tert-butyl (4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]pentanoate;tert-butyl (4R)-4-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate;tert-butyl 3-[(6S,9R,13S)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate;tert-butyl 3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]propanoate;3-hydroxy-3-[1-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropyl]propanoic acid;4-hydroxy-4-(1-methylcyclopropyl)butan-2-one;(E,3S)-3-hydroxyoct-4-enoic acid;(2S)-N-[1-(1-hydroxy-3-oxobutyl)cyclopropyl]-2-methyl-3-tritylsulfanylpropanamide;1-methylcyclopropane-1-carboxylic acid;1-(1-methylcyclopropyl)butane-1,3-dione?
tert-butyl (4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]pentanoate;tert-butyl (4R)-4-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate;tert-butyl 3-[(6S,9R,13S)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate;tert-butyl 3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]propanoate;3-hydroxy-3-[1-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropyl]propanoic acid;4-hydroxy-4-(1-methylcyclopropyl)butan-2-one;(E,3S)-3-hydroxyoct-4-enoic acid;(2S)-N-[1-(1-hydroxy-3-oxobutyl)cyclopropyl]-2-methyl-3-tritylsulfanylpropanamide;1-methylcyclopropane-1-carboxylic acid;1-(1-methylcyclopropyl)butane-1,3-dione has a molecular weight of 4910.32 g/mol, XLogP of 36.84, 102 rotatable bonds, 29 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]pentanoate;tert-butyl (4R)-4-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate;tert-butyl 3-[(6S,9R,13S)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate;tert-butyl 3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]propanoate;3-hydroxy-3-[1-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropyl]propanoic acid;4-hydroxy-4-(1-methylcyclopropyl)butan-2-one;(E,3S)-3-hydroxyoct-4-enoic acid;(2S)-N-[1-(1-hydroxy-3-oxobutyl)cyclopropyl]-2-methyl-3-tritylsulfanylpropanamide;1-methylcyclopropane-1-carboxylic acid;1-(1-methylcyclopropyl)butane-1,3-dione is sourced from PubChem (CID 159839358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).