[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-(2-aminoethyl)carbamate;[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate;2-[(6S,7R,8R,12S,19S,26S)-36-[4-(4-aminopiperidine-1-carbonyl)-1,3-thiazol-2-yl]-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide;2-[(6S,7R,8R,12S,19S,26S)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-36-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide

C244H232N56O34S24 — CID 159924653

IUPAC[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-(2-aminoethyl)carbamate;[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate;2-[(6S,7R,8R,12S,19S,26S)-36-[4-(4-aminopiperidine-1-carbonyl)-1,3-thiazol-2-yl]-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide;2-[(6S,7R,8R,12S,19S,26S)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-36-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide
SMILESCc1ccc(C[C@@H]2NC(=O)c3csc(n3)[C@H]([C@H](O)c3ccccc3)CC(=O)c3nc(sc3C)[C@H](CC(N)=O)NC(=O)c3csc(n3)-c3ccc(-c4nc(C(=O)N5CCC(N)CC5)cs4)nc3-c3csc(n3)-c3csc(n3)[C@@H]3[C@@H](C)[C@@H](O)CN3C2=O)cc1.Cc1ccc(C[C@@H]2NC(=O)c3csc(n3)[C@H]([C@H](O)c3ccccc3)CC(=O)c3nc(sc3C)[C@H](CC(N)=O)NC(=O)c3csc(n3)-c3ccc(-c4nc(C(=O)N5CCN(CCN6CCCC6)CC5)cs4)nc3-c3csc(n3)-c3csc(n3)[C@@H]3[C@@H](C)[C@@H](O)CN3C2=O)cc1.Cc1ccc(C[C@@H]2NC(=O)c3csc(n3)[C@H]([C@H](O)c3ccccc3)CC(=O)c3nc(sc3C)[C@H](CC(N)=O)NC(=O)c3csc(n3)-c3ccc(-c4nc(C(N)=O)cs4)nc3-c3csc(n3)-c3csc(n3)[C@@H]3[C@@H](C)[C@@H](OC(=O)NCCN)CN3C2=O)cc1.Cc1ccc(C[C@@H]2NC(=O)c3csc(n3)[C@H]([C@H](O)c3ccccc3)CC(=O)c3nc(sc3C)[C@H](CC(N)=O)NC(=O)c3csc(n3)-c3ccc(-c4nc(C(N)=O)cs4)nc3-c3csc(n3)-c3csc(n3)[C@@H]3[C@@H](C)[C@@H](OC(=O)NCCc4cnc[nH]4)CN3C2=O)cc1
InChIInChI=1S/C65H66N14O8S6.C61H55N15O9S6.C60H57N13O8S6.C58H54N14O9S6/c1-34-11-13-37(14-12-34)25-43-65(87)79-28-50(81)35(2)54(79)63-73-47(32-92-63)61-70-44(29-90-61)53-39(15-16-41(67-53)60-74-48(33-91-60)64(86)78-23-21-77(22-24-78)20-19-76-17-7-8-18-76)58-71-45(30-88-58)56(84)68-42(27-51(66)82)62-75-52(36(3)93-62)49(80)26-40(55(83)38-9-5-4-6-10-38)59-72-46(31-89-59)57(85)69-43;1-28-9-11-31(12-10-28)17-38-60(83)76-21-45(85-61(84)65-16-15-33-20-64-27-66-33)29(2)49(76)59-74-43(26-90-59)57-70-39(22-88-57)48-34(13-14-36(67-48)56-71-40(23-89-56)51(63)80)54-72-41(24-86-54)52(81)68-37(19-46(62)78)58-75-47(30(3)91-58)44(77)18-35(50(79)32-7-5-4-6-8-32)55-73-42(25-87-55)53(82)69-38;1-28-9-11-31(12-10-28)19-38-60(81)73-22-45(75)29(2)49(73)58-69-42(26-86-58)56-66-39(23-84-56)48-34(13-14-36(63-48)55-70-43(27-85-55)59(80)72-17-15-33(61)16-18-72)53-67-40(24-82-53)51(78)64-37(21-46(62)76)57-71-47(30(3)87-57)44(74)20-35(50(77)32-7-5-4-6-8-32)54-68-41(25-83-54)52(79)65-38;1-26-9-11-29(12-10-26)17-35-57(79)72-20-42(81-58(80)62-16-15-59)27(2)46(72)56-70-40(25-86-56)54-66-36(21-84-54)45-31(13-14-33(63-45)53-67-37(22-85-53)48(61)76)51-68-38(23-82-51)49(77)64-34(19-43(60)74)55-71-44(28(3)87-55)41(73)18-32(47(75)30-7-5-4-6-8-30)52-69-39(24-83-52)50(78)65-35/h4-6,9-16,29-33,35,40,42-43,50,54-55,81,83H,7-8,17-28H2,1-3H3,(H2,66,82)(H,68,84)(H,69,85);4-14,20,22-27,29,35,37-38,45,49-50,79H,15-19,21H2,1-3H3,(H2,62,78)(H2,63,80)(H,64,66)(H,65,84)(H,68,81)(H,69,82);4-14,23-27,29,33,35,37-38,45,49-50,75,77H,15-22,61H2,1-3H3,(H2,62,76)(H,64,78)(H,65,79);4-14,21-25,27,32,34-35,42,46-47,75H,15-20,59H2,1-3H3,(H2,60,74)(H2,61,76)(H,62,80)(H,64,77)(H,65,78)/t35-,40-,42-,43-,50-,54-,55+;2*29-,35-,37-,38-,45-,49-,50+;27-,32-,34-,35-,42-,46-,47+/m0000/s1
InChIKeyNYVUOMFNNMULKL-DJFNWXGRSA-N
MW5262.51 g/mol
LogP33.12
Rot. Bonds42

About [(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-(2-aminoethyl)carbamate;[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate;2-[(6S,7R,8R,12S,19S,26S)-36-[4-(4-aminopiperidine-1-carbonyl)-1,3-thiazol-2-yl]-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide;2-[(6S,7R,8R,12S,19S,26S)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-36-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide

[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-(2-aminoethyl)carbamate;[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate;2-[(6S,7R,8R,12S,19S,26S)-36-[4-(4-aminopiperidine-1-carbonyl)-1,3-thiazol-2-yl]-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide;2-[(6S,7R,8R,12S,19S,26S)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-36-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide (PubChem CID 159924653) has the molecular formula C244H232N56O34S24 and a molecular weight of 5262.51 g/mol. Its IUPAC name is [(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-(2-aminoethyl)carbamate;[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate;2-[(6S,7R,8R,12S,19S,26S)-36-[4-(4-aminopiperidine-1-carbonyl)-1,3-thiazol-2-yl]-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide;2-[(6S,7R,8R,12S,19S,26S)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-36-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide.

Molecular Properties

Compound Name[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-(2-aminoethyl)carbamate;[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate;2-[(6S,7R,8R,12S,19S,26S)-36-[4-(4-aminopiperidine-1-carbonyl)-1,3-thiazol-2-yl]-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide;2-[(6S,7R,8R,12S,19S,26S)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-36-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide
PubChem CID159924653
Molecular FormulaC244H232N56O34S24
Molecular Weight5262.51 g/mol
Exact Mass5257.14
IUPAC Name[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-(2-aminoethyl)carbamate;[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate;2-[(6S,7R,8R,12S,19S,26S)-36-[4-(4-aminopiperidine-1-carbonyl)-1,3-thiazol-2-yl]-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide;2-[(6S,7R,8R,12S,19S,26S)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-36-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide
SMILESCc1ccc(C[C@@H]2NC(=O)c3csc(n3)[C@H]([C@H](O)c3ccccc3)CC(=O)c3nc(sc3C)[C@H](CC(N)=O)NC(=O)c3csc(n3)-c3ccc(-c4nc(C(=O)N5CCC(N)CC5)cs4)nc3-c3csc(n3)-c3csc(n3)[C@@H]3[C@@H](C)[C@@H](O)CN3C2=O)cc1.Cc1ccc(C[C@@H]2NC(=O)c3csc(n3)[C@H]([C@H](O)c3ccccc3)CC(=O)c3nc(sc3C)[C@H](CC(N)=O)NC(=O)c3csc(n3)-c3ccc(-c4nc(C(=O)N5CCN(CCN6CCCC6)CC5)cs4)nc3-c3csc(n3)-c3csc(n3)[C@@H]3[C@@H](C)[C@@H](O)CN3C2=O)cc1.Cc1ccc(C[C@@H]2NC(=O)c3csc(n3)[C@H]([C@H](O)c3ccccc3)CC(=O)c3nc(sc3C)[C@H](CC(N)=O)NC(=O)c3csc(n3)-c3ccc(-c4nc(C(N)=O)cs4)nc3-c3csc(n3)-c3csc(n3)[C@@H]3[C@@H](C)[C@@H](OC(=O)NCCN)CN3C2=O)cc1.Cc1ccc(C[C@@H]2NC(=O)c3csc(n3)[C@H]([C@H](O)c3ccccc3)CC(=O)c3nc(sc3C)[C@H](CC(N)=O)NC(=O)c3csc(n3)-c3ccc(-c4nc(C(N)=O)cs4)nc3-c3csc(n3)-c3csc(n3)[C@@H]3[C@@H](C)[C@@H](OC(=O)NCCc4cnc[nH]4)CN3C2=O)cc1
InChIInChI=1S/C65H66N14O8S6.C61H55N15O9S6.C60H57N13O8S6.C58H54N14O9S6/c1-34-11-13-37(14-12-34)25-43-65(87)79-28-50(81)35(2)54(79)63-73-47(32-92-63)61-70-44(29-90-61)53-39(15-16-41(67-53)60-74-48(33-91-60)64(86)78-23-21-77(22-24-78)20-19-76-17-7-8-18-76)58-71-45(30-88-58)56(84)68-42(27-51(66)82)62-75-52(36(3)93-62)49(80)26-40(55(83)38-9-5-4-6-10-38)59-72-46(31-89-59)57(85)69-43;1-28-9-11-31(12-10-28)17-38-60(83)76-21-45(85-61(84)65-16-15-33-20-64-27-66-33)29(2)49(76)59-74-43(26-90-59)57-70-39(22-88-57)48-34(13-14-36(67-48)56-71-40(23-89-56)51(63)80)54-72-41(24-86-54)52(81)68-37(19-46(62)78)58-75-47(30(3)91-58)44(77)18-35(50(79)32-7-5-4-6-8-32)55-73-42(25-87-55)53(82)69-38;1-28-9-11-31(12-10-28)19-38-60(81)73-22-45(75)29(2)49(73)58-69-42(26-86-58)56-66-39(23-84-56)48-34(13-14-36(63-48)55-70-43(27-85-55)59(80)72-17-15-33(61)16-18-72)53-67-40(24-82-53)51(78)64-37(21-46(62)76)57-71-47(30(3)87-57)44(74)20-35(50(77)32-7-5-4-6-8-32)54-68-41(25-83-54)52(79)65-38;1-26-9-11-29(12-10-26)17-35-57(79)72-20-42(81-58(80)62-16-15-59)27(2)46(72)56-70-40(25-86-56)54-66-36(21-84-54)45-31(13-14-33(63-45)53-67-37(22-85-53)48(61)76)51-68-38(23-82-51)49(77)64-34(19-43(60)74)55-71-44(28(3)87-55)41(73)18-32(47(75)30-7-5-4-6-8-30)52-69-39(24-83-52)50(78)65-35/h4-6,9-16,29-33,35,40,42-43,50,54-55,81,83H,7-8,17-28H2,1-3H3,(H2,66,82)(H,68,84)(H,69,85);4-14,20,22-27,29,35,37-38,45,49-50,79H,15-19,21H2,1-3H3,(H2,62,78)(H2,63,80)(H,64,66)(H,65,84)(H,68,81)(H,69,82);4-14,23-27,29,33,35,37-38,45,49-50,75,77H,15-22,61H2,1-3H3,(H2,62,76)(H,64,78)(H,65,79);4-14,21-25,27,32,34-35,42,46-47,75H,15-20,59H2,1-3H3,(H2,60,74)(H2,61,76)(H,62,80)(H,64,77)(H,65,78)/t35-,40-,42-,43-,50-,54-,55+;2*29-,35-,37-,38-,45-,49-,50+;27-,32-,34-,35-,42-,46-,47+/m0000/s1
InChIKeyNYVUOMFNNMULKL-DJFNWXGRSA-N
XLogP33.12
TPSA1327.64 Ų
H-Bond Donors25
H-Bond Acceptors91
Rotatable Bonds42
Heavy Atoms358
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005262.51
LogP ≤ 533.12
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1091

Analyze [(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-(2-aminoethyl)carbamate;[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate;2-[(6S,7R,8R,12S,19S,26S)-36-[4-(4-aminopiperidine-1-carbonyl)-1,3-thiazol-2-yl]-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide;2-[(6S,7R,8R,12S,19S,26S)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-36-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-(2-aminoethyl)carbamate;[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate;2-[(6S,7R,8R,12S,19S,26S)-36-[4-(4-aminopiperidine-1-carbonyl)-1,3-thiazol-2-yl]-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide;2-[(6S,7R,8R,12S,19S,26S)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-36-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide?
The IUPAC name of [(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-(2-aminoethyl)carbamate;[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate;2-[(6S,7R,8R,12S,19S,26S)-36-[4-(4-aminopiperidine-1-carbonyl)-1,3-thiazol-2-yl]-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide;2-[(6S,7R,8R,12S,19S,26S)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-36-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide (CID 159924653) is [(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-(2-aminoethyl)carbamate;[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate;2-[(6S,7R,8R,12S,19S,26S)-36-[4-(4-aminopiperidine-1-carbonyl)-1,3-thiazol-2-yl]-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide;2-[(6S,7R,8R,12S,19S,26S)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-36-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide.
What is the SMILES notation for [(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-(2-aminoethyl)carbamate;[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate;2-[(6S,7R,8R,12S,19S,26S)-36-[4-(4-aminopiperidine-1-carbonyl)-1,3-thiazol-2-yl]-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide;2-[(6S,7R,8R,12S,19S,26S)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-36-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide?
The canonical SMILES for [(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-(2-aminoethyl)carbamate;[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate;2-[(6S,7R,8R,12S,19S,26S)-36-[4-(4-aminopiperidine-1-carbonyl)-1,3-thiazol-2-yl]-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide;2-[(6S,7R,8R,12S,19S,26S)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-36-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide is Cc1ccc(C[C@@H]2NC(=O)c3csc(n3)[C@H]([C@H](O)c3ccccc3)CC(=O)c3nc(sc3C)[C@H](CC(N)=O)NC(=O)c3csc(n3)-c3ccc(-c4nc(C(=O)N5CCC(N)CC5)cs4)nc3-c3csc(n3)-c3csc(n3)[C@@H]3[C@@H](C)[C@@H](O)CN3C2=O)cc1.Cc1ccc(C[C@@H]2NC(=O)c3csc(n3)[C@H]([C@H](O)c3ccccc3)CC(=O)c3nc(sc3C)[C@H](CC(N)=O)NC(=O)c3csc(n3)-c3ccc(-c4nc(C(=O)N5CCN(CCN6CCCC6)CC5)cs4)nc3-c3csc(n3)-c3csc(n3)[C@@H]3[C@@H](C)[C@@H](O)CN3C2=O)cc1.Cc1ccc(C[C@@H]2NC(=O)c3csc(n3)[C@H]([C@H](O)c3ccccc3)CC(=O)c3nc(sc3C)[C@H](CC(N)=O)NC(=O)c3csc(n3)-c3ccc(-c4nc(C(N)=O)cs4)nc3-c3csc(n3)-c3csc(n3)[C@@H]3[C@@H](C)[C@@H](OC(=O)NCCN)CN3C2=O)cc1.Cc1ccc(C[C@@H]2NC(=O)c3csc(n3)[C@H]([C@H](O)c3ccccc3)CC(=O)c3nc(sc3C)[C@H](CC(N)=O)NC(=O)c3csc(n3)-c3ccc(-c4nc(C(N)=O)cs4)nc3-c3csc(n3)-c3csc(n3)[C@@H]3[C@@H](C)[C@@H](OC(=O)NCCc4cnc[nH]4)CN3C2=O)cc1.
What is the InChIKey of [(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-(2-aminoethyl)carbamate;[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate;2-[(6S,7R,8R,12S,19S,26S)-36-[4-(4-aminopiperidine-1-carbonyl)-1,3-thiazol-2-yl]-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide;2-[(6S,7R,8R,12S,19S,26S)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-36-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide?
The InChIKey is NYVUOMFNNMULKL-DJFNWXGRSA-N. The full InChI is InChI=1S/C65H66N14O8S6.C61H55N15O9S6.C60H57N13O8S6.C58H54N14O9S6/c1-34-11-13-37(14-12-34)25-43-65(87)79-28-50(81)35(2)54(79)63-73-47(32-92-63)61-70-44(29-90-61)53-39(15-16-41(67-53)60-74-48(33-91-60)64(86)78-23-21-77(22-24-78)20-19-76-17-7-8-18-76)58-71-45(30-88-58)56(84)68-42(27-51(66)82)62-75-52(36(3)93-62)49(80)26-40(55(83)38-9-5-4-6-10-38)59-72-46(31-89-59)57(85)69-43;1-28-9-11-31(12-10-28)17-38-60(83)76-21-45(85-61(84)65-16-15-33-20-64-27-66-33)29(2)49(76)59-74-43(26-90-59)57-70-39(22-88-57)48-34(13-14-36(67-48)56-71-40(23-89-56)51(63)80)54-72-41(24-86-54)52(81)68-37(19-46(62)78)58-75-47(30(3)91-58)44(77)18-35(50(79)32-7-5-4-6-8-32)55-73-42(25-87-55)53(82)69-38;1-28-9-11-31(12-10-28)19-38-60(81)73-22-45(75)29(2)49(73)58-69-42(26-86-58)56-66-39(23-84-56)48-34(13-14-36(63-48)55-70-43(27-85-55)59(80)72-17-15-33(61)16-18-72)53-67-40(24-82-53)51(78)64-37(21-46(62)76)57-71-47(30(3)87-57)44(74)20-35(50(77)32-7-5-4-6-8-32)54-68-41(25-83-54)52(79)65-38;1-26-9-11-29(12-10-26)17-35-57(79)72-20-42(81-58(80)62-16-15-59)27(2)46(72)56-70-40(25-86-56)54-66-36(21-84-54)45-31(13-14-33(63-45)53-67-37(22-85-53)48(61)76)51-68-38(23-82-51)49(77)64-34(19-43(60)74)55-71-44(28(3)87-55)41(73)18-32(47(75)30-7-5-4-6-8-30)52-69-39(24-83-52)50(78)65-35/h4-6,9-16,29-33,35,40,42-43,50,54-55,81,83H,7-8,17-28H2,1-3H3,(H2,66,82)(H,68,84)(H,69,85);4-14,20,22-27,29,35,37-38,45,49-50,79H,15-19,21H2,1-3H3,(H2,62,78)(H2,63,80)(H,64,66)(H,65,84)(H,68,81)(H,69,82);4-14,23-27,29,33,35,37-38,45,49-50,75,77H,15-22,61H2,1-3H3,(H2,62,76)(H,64,78)(H,65,79);4-14,21-25,27,32,34-35,42,46-47,75H,15-20,59H2,1-3H3,(H2,60,74)(H2,61,76)(H,62,80)(H,64,77)(H,65,78)/t35-,40-,42-,43-,50-,54-,55+;2*29-,35-,37-,38-,45-,49-,50+;27-,32-,34-,35-,42-,46-,47+/m0000/s1.
What are the key properties of [(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-(2-aminoethyl)carbamate;[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate;2-[(6S,7R,8R,12S,19S,26S)-36-[4-(4-aminopiperidine-1-carbonyl)-1,3-thiazol-2-yl]-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide;2-[(6S,7R,8R,12S,19S,26S)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-36-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide?
[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-(2-aminoethyl)carbamate;[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate;2-[(6S,7R,8R,12S,19S,26S)-36-[4-(4-aminopiperidine-1-carbonyl)-1,3-thiazol-2-yl]-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide;2-[(6S,7R,8R,12S,19S,26S)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-36-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide has a molecular weight of 5262.51 g/mol, XLogP of 33.12, 42 rotatable bonds, 25 hydrogen bond donors, and 91 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-(2-aminoethyl)carbamate;[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-36-(4-carbamoyl-1,3-thiazol-2-yl)-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-8-yl] N-[2-(1H-imidazol-5-yl)ethyl]carbamate;2-[(6S,7R,8R,12S,19S,26S)-36-[4-(4-aminopiperidine-1-carbonyl)-1,3-thiazol-2-yl]-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide;2-[(6S,7R,8R,12S,19S,26S)-8-hydroxy-19-[(S)-hydroxy(phenyl)methyl]-7,23-dimethyl-12-[(4-methylphenyl)methyl]-11,14,21,28-tetraoxo-36-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-4,17,24,31,41-pentathia-10,13,27,37,42,43,44,45,46-nonazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-26-yl]acetamide is sourced from PubChem (CID 159924653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).