(4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-N-[(8S,10S,14S,23S,27S,29S)-10,27-dihydroxy-23-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,24,30-tetraoxo-4,33-diphenyl-16,21-dioxa-35,36-dithia-3,6,12,25,31,34-hexazapentacyclo[30.2.1.12,5.08,12.025,29]hexatriaconta-1(34),2,4,32-tetraen-14-yl]-2-(methylamino)propanamide;(2S)-N-[(8R,14S,25S,31R)-15,24-dimethyl-25-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,26,32-tetraoxo-4,35-diphenyl-16,23-dioxa-10,29,37,38-tetrathia-3,6,12,27,33,36-hexazapentacyclo[32.2.1.12,5.08,12.027,31]octatriaconta-1(36),2,4,34-tetraen-18,20-diyn-14-yl]-2-(methylamino)propanamide;(2S,4S)-4-hydroxy-N-[2-[5-[[(2S,4S)-4-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S)-3-[4-[(3S)-4-[(2S,4S)-4-hydroxy-2-[(5-phenyltetrazol-1-yl)carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxybutoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(5-phenyltetrazol-1-yl)pyrrolidine-2-carboxamide

C224H284N58O42S12 — CID 157421677

IUPAC(4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-N-[(8S,10S,14S,23S,27S,29S)-10,27-dihydroxy-23-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,24,30-tetraoxo-4,33-diphenyl-16,21-dioxa-35,36-dithia-3,6,12,25,31,34-hexazapentacyclo[30.2.1.12,5.08,12.025,29]hexatriaconta-1(34),2,4,32-tetraen-14-yl]-2-(methylamino)propanamide;(2S)-N-[(8R,14S,25S,31R)-15,24-dimethyl-25-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,26,32-tetraoxo-4,35-diphenyl-16,23-dioxa-10,29,37,38-tetrathia-3,6,12,27,33,36-hexazapentacyclo[32.2.1.12,5.08,12.027,31]octatriaconta-1(36),2,4,34-tetraen-18,20-diyn-14-yl]-2-(methylamino)propanamide;(2S,4S)-4-hydroxy-N-[2-[5-[[(2S,4S)-4-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S)-3-[4-[(3S)-4-[(2S,4S)-4-hydroxy-2-[(5-phenyltetrazol-1-yl)carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxybutoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(5-phenyltetrazol-1-yl)pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CSC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C(=O)N1CSC[C@H]1C(=O)Nc1snnc1-c1ccccc1.CN[C@@H](C)C(=O)N[C@@H]1C(=O)N2CSC[C@H]2C(=O)Nc2sc(nc2-c2ccccc2)-c2nc(-c3ccccc3)c(s2)NC(=O)[C@@H]2CSCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)OCC#CC#CCOC1C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)Nc1sc(-c2nc(-c3ccccc3)c(NC(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)s2)nc1-c1ccccc1)C(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)Nn1nnnc1-c1ccccc1)C(C)OCCCCOC(C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1C(=O)Nn1nnnc1-c1ccccc1.CN[C@@H](C)C(=O)N[C@H]1COCCCCOC[C@H](NC(=O)[C@H](C)NC)C(=O)N2C[C@@H](O)C[C@H]2C(=O)Nc2sc(nc2-c2ccccc2)-c2nc(-c3ccccc3)c(s2)NC(=O)[C@@H]2C[C@H](O)CN2C1=O
InChIInChI=1S/C48H54N10O8S4.C46H58N10O10S2.C46H60N10O8S2.C44H62N16O10.C40H50N12O6S4/c1-27(49-5)39(59)51-35-29(3)65-21-15-7-8-16-22-66-30(4)36(52-40(60)28(2)50-6)48(64)58-26-68-24-34(58)42(62)56-44-38(32-19-13-10-14-20-32)54-46(70-44)45-53-37(31-17-11-9-12-18-31)43(69-45)55-41(61)33-23-67-25-57(33)47(35)63;1-25(47-3)37(59)49-31-23-65-17-11-12-18-66-24-32(50-38(60)26(2)48-4)46(64)56-22-30(58)20-34(56)40(62)54-42-36(28-15-9-6-10-16-28)52-44(68-42)43-51-35(27-13-7-5-8-14-27)41(67-43)53-39(61)33-19-29(57)21-55(33)45(31)63;1-23(2)33(49-37(59)25(5)47-7)45(63)55-21-29(57)19-31(55)39(61)53-41-35(27-15-11-9-12-16-27)51-43(65-41)44-52-36(28-17-13-10-14-18-28)42(66-44)54-40(62)32-20-30(58)22-56(32)46(64)34(24(3)4)50-38(60)26(6)48-8;1-25(45-5)39(63)47-35(43(67)57-23-31(61)21-33(57)41(65)51-59-37(49-53-55-59)29-15-9-7-10-16-29)27(3)69-19-13-14-20-70-28(4)36(48-40(64)26(2)46-6)44(68)58-24-32(62)22-34(58)42(66)52-60-38(50-54-56-60)30-17-11-8-12-18-30;1-23(41-3)33(53)43-27(39(57)51-21-59-19-29(51)35(55)45-37-31(47-49-61-37)25-13-7-5-8-14-25)17-11-12-18-28(44-34(54)24(2)42-4)40(58)52-22-60-20-30(52)36(56)46-38-32(48-50-62-38)26-15-9-6-10-16-26/h9-14,17-20,27-30,33-36,49-50H,21-26H2,1-6H3,(H,51,59)(H,52,60)(H,55,61)(H,56,62);5-10,13-16,25-26,29-34,47-48,57-58H,11-12,17-24H2,1-4H3,(H,49,59)(H,50,60)(H,53,61)(H,54,62);9-18,23-26,29-34,47-48,57-58H,19-22H2,1-8H3,(H,49,59)(H,50,60)(H,53,61)(H,54,62);7-12,15-18,25-28,31-36,45-46,61-62H,13-14,19-24H2,1-6H3,(H,47,63)(H,48,64)(H,51,65)(H,52,66);5-10,13-16,23-24,27-30,41-42H,11-12,17-22H2,1-4H3,(H,43,53)(H,44,54)(H,45,55)(H,46,56)/t27-,28-,29?,30?,33-,34-,35-,36-;2*25-,26-,29-,30-,31-,32-,33-,34-;25-,26-,27?,28?,31-,32-,33-,34-,35-,36-;23-,24-,27-,28-,29-,30-/m00000/s1
InChIKeyBPMDCFCNFDQPJD-MJXFLZBISA-N
MW4845.90 g/mol
LogP7.99
Rot. Bonds75

About (4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-N-[(8S,10S,14S,23S,27S,29S)-10,27-dihydroxy-23-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,24,30-tetraoxo-4,33-diphenyl-16,21-dioxa-35,36-dithia-3,6,12,25,31,34-hexazapentacyclo[30.2.1.12,5.08,12.025,29]hexatriaconta-1(34),2,4,32-tetraen-14-yl]-2-(methylamino)propanamide;(2S)-N-[(8R,14S,25S,31R)-15,24-dimethyl-25-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,26,32-tetraoxo-4,35-diphenyl-16,23-dioxa-10,29,37,38-tetrathia-3,6,12,27,33,36-hexazapentacyclo[32.2.1.12,5.08,12.027,31]octatriaconta-1(36),2,4,34-tetraen-18,20-diyn-14-yl]-2-(methylamino)propanamide;(2S,4S)-4-hydroxy-N-[2-[5-[[(2S,4S)-4-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S)-3-[4-[(3S)-4-[(2S,4S)-4-hydroxy-2-[(5-phenyltetrazol-1-yl)carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxybutoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(5-phenyltetrazol-1-yl)pyrrolidine-2-carboxamide

(4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-N-[(8S,10S,14S,23S,27S,29S)-10,27-dihydroxy-23-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,24,30-tetraoxo-4,33-diphenyl-16,21-dioxa-35,36-dithia-3,6,12,25,31,34-hexazapentacyclo[30.2.1.12,5.08,12.025,29]hexatriaconta-1(34),2,4,32-tetraen-14-yl]-2-(methylamino)propanamide;(2S)-N-[(8R,14S,25S,31R)-15,24-dimethyl-25-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,26,32-tetraoxo-4,35-diphenyl-16,23-dioxa-10,29,37,38-tetrathia-3,6,12,27,33,36-hexazapentacyclo[32.2.1.12,5.08,12.027,31]octatriaconta-1(36),2,4,34-tetraen-18,20-diyn-14-yl]-2-(methylamino)propanamide;(2S,4S)-4-hydroxy-N-[2-[5-[[(2S,4S)-4-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S)-3-[4-[(3S)-4-[(2S,4S)-4-hydroxy-2-[(5-phenyltetrazol-1-yl)carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxybutoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(5-phenyltetrazol-1-yl)pyrrolidine-2-carboxamide (PubChem CID 157421677) has the molecular formula C224H284N58O42S12 and a molecular weight of 4845.90 g/mol. Its IUPAC name is (4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-N-[(8S,10S,14S,23S,27S,29S)-10,27-dihydroxy-23-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,24,30-tetraoxo-4,33-diphenyl-16,21-dioxa-35,36-dithia-3,6,12,25,31,34-hexazapentacyclo[30.2.1.12,5.08,12.025,29]hexatriaconta-1(34),2,4,32-tetraen-14-yl]-2-(methylamino)propanamide;(2S)-N-[(8R,14S,25S,31R)-15,24-dimethyl-25-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,26,32-tetraoxo-4,35-diphenyl-16,23-dioxa-10,29,37,38-tetrathia-3,6,12,27,33,36-hexazapentacyclo[32.2.1.12,5.08,12.027,31]octatriaconta-1(36),2,4,34-tetraen-18,20-diyn-14-yl]-2-(methylamino)propanamide;(2S,4S)-4-hydroxy-N-[2-[5-[[(2S,4S)-4-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S)-3-[4-[(3S)-4-[(2S,4S)-4-hydroxy-2-[(5-phenyltetrazol-1-yl)carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxybutoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(5-phenyltetrazol-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-N-[(8S,10S,14S,23S,27S,29S)-10,27-dihydroxy-23-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,24,30-tetraoxo-4,33-diphenyl-16,21-dioxa-35,36-dithia-3,6,12,25,31,34-hexazapentacyclo[30.2.1.12,5.08,12.025,29]hexatriaconta-1(34),2,4,32-tetraen-14-yl]-2-(methylamino)propanamide;(2S)-N-[(8R,14S,25S,31R)-15,24-dimethyl-25-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,26,32-tetraoxo-4,35-diphenyl-16,23-dioxa-10,29,37,38-tetrathia-3,6,12,27,33,36-hexazapentacyclo[32.2.1.12,5.08,12.027,31]octatriaconta-1(36),2,4,34-tetraen-18,20-diyn-14-yl]-2-(methylamino)propanamide;(2S,4S)-4-hydroxy-N-[2-[5-[[(2S,4S)-4-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S)-3-[4-[(3S)-4-[(2S,4S)-4-hydroxy-2-[(5-phenyltetrazol-1-yl)carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxybutoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(5-phenyltetrazol-1-yl)pyrrolidine-2-carboxamide
PubChem CID157421677
Molecular FormulaC224H284N58O42S12
Molecular Weight4845.90 g/mol
Exact Mass4841.85
IUPAC Name(4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-N-[(8S,10S,14S,23S,27S,29S)-10,27-dihydroxy-23-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,24,30-tetraoxo-4,33-diphenyl-16,21-dioxa-35,36-dithia-3,6,12,25,31,34-hexazapentacyclo[30.2.1.12,5.08,12.025,29]hexatriaconta-1(34),2,4,32-tetraen-14-yl]-2-(methylamino)propanamide;(2S)-N-[(8R,14S,25S,31R)-15,24-dimethyl-25-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,26,32-tetraoxo-4,35-diphenyl-16,23-dioxa-10,29,37,38-tetrathia-3,6,12,27,33,36-hexazapentacyclo[32.2.1.12,5.08,12.027,31]octatriaconta-1(36),2,4,34-tetraen-18,20-diyn-14-yl]-2-(methylamino)propanamide;(2S,4S)-4-hydroxy-N-[2-[5-[[(2S,4S)-4-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S)-3-[4-[(3S)-4-[(2S,4S)-4-hydroxy-2-[(5-phenyltetrazol-1-yl)carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxybutoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(5-phenyltetrazol-1-yl)pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CSC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C(=O)N1CSC[C@H]1C(=O)Nc1snnc1-c1ccccc1.CN[C@@H](C)C(=O)N[C@@H]1C(=O)N2CSC[C@H]2C(=O)Nc2sc(nc2-c2ccccc2)-c2nc(-c3ccccc3)c(s2)NC(=O)[C@@H]2CSCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)OCC#CC#CCOC1C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)Nc1sc(-c2nc(-c3ccccc3)c(NC(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)s2)nc1-c1ccccc1)C(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)Nn1nnnc1-c1ccccc1)C(C)OCCCCOC(C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1C(=O)Nn1nnnc1-c1ccccc1.CN[C@@H](C)C(=O)N[C@H]1COCCCCOC[C@H](NC(=O)[C@H](C)NC)C(=O)N2C[C@@H](O)C[C@H]2C(=O)Nc2sc(nc2-c2ccccc2)-c2nc(-c3ccccc3)c(s2)NC(=O)[C@@H]2C[C@H](O)CN2C1=O
InChIInChI=1S/C48H54N10O8S4.C46H58N10O10S2.C46H60N10O8S2.C44H62N16O10.C40H50N12O6S4/c1-27(49-5)39(59)51-35-29(3)65-21-15-7-8-16-22-66-30(4)36(52-40(60)28(2)50-6)48(64)58-26-68-24-34(58)42(62)56-44-38(32-19-13-10-14-20-32)54-46(70-44)45-53-37(31-17-11-9-12-18-31)43(69-45)55-41(61)33-23-67-25-57(33)47(35)63;1-25(47-3)37(59)49-31-23-65-17-11-12-18-66-24-32(50-38(60)26(2)48-4)46(64)56-22-30(58)20-34(56)40(62)54-42-36(28-15-9-6-10-16-28)52-44(68-42)43-51-35(27-13-7-5-8-14-27)41(67-43)53-39(61)33-19-29(57)21-55(33)45(31)63;1-23(2)33(49-37(59)25(5)47-7)45(63)55-21-29(57)19-31(55)39(61)53-41-35(27-15-11-9-12-16-27)51-43(65-41)44-52-36(28-17-13-10-14-18-28)42(66-44)54-40(62)32-20-30(58)22-56(32)46(64)34(24(3)4)50-38(60)26(6)48-8;1-25(45-5)39(63)47-35(43(67)57-23-31(61)21-33(57)41(65)51-59-37(49-53-55-59)29-15-9-7-10-16-29)27(3)69-19-13-14-20-70-28(4)36(48-40(64)26(2)46-6)44(68)58-24-32(62)22-34(58)42(66)52-60-38(50-54-56-60)30-17-11-8-12-18-30;1-23(41-3)33(53)43-27(39(57)51-21-59-19-29(51)35(55)45-37-31(47-49-61-37)25-13-7-5-8-14-25)17-11-12-18-28(44-34(54)24(2)42-4)40(58)52-22-60-20-30(52)36(56)46-38-32(48-50-62-38)26-15-9-6-10-16-26/h9-14,17-20,27-30,33-36,49-50H,21-26H2,1-6H3,(H,51,59)(H,52,60)(H,55,61)(H,56,62);5-10,13-16,25-26,29-34,47-48,57-58H,11-12,17-24H2,1-4H3,(H,49,59)(H,50,60)(H,53,61)(H,54,62);9-18,23-26,29-34,47-48,57-58H,19-22H2,1-8H3,(H,49,59)(H,50,60)(H,53,61)(H,54,62);7-12,15-18,25-28,31-36,45-46,61-62H,13-14,19-24H2,1-6H3,(H,47,63)(H,48,64)(H,51,65)(H,52,66);5-10,13-16,23-24,27-30,41-42H,11-12,17-22H2,1-4H3,(H,43,53)(H,44,54)(H,45,55)(H,46,56)/t27-,28-,29?,30?,33-,34-,35-,36-;2*25-,26-,29-,30-,31-,32-,33-,34-;25-,26-,27?,28?,31-,32-,33-,34-,35-,36-;23-,24-,27-,28-,29-,30-/m00000/s1
InChIKeyBPMDCFCNFDQPJD-MJXFLZBISA-N
XLogP7.99
TPSA1298.26 Ų
H-Bond Donors36
H-Bond Acceptors82
Rotatable Bonds75
Heavy Atoms336
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004845.90
LogP ≤ 57.99
H-Bond Donors ≤ 536
H-Bond Acceptors ≤ 1082

Analyze (4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-N-[(8S,10S,14S,23S,27S,29S)-10,27-dihydroxy-23-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,24,30-tetraoxo-4,33-diphenyl-16,21-dioxa-35,36-dithia-3,6,12,25,31,34-hexazapentacyclo[30.2.1.12,5.08,12.025,29]hexatriaconta-1(34),2,4,32-tetraen-14-yl]-2-(methylamino)propanamide;(2S)-N-[(8R,14S,25S,31R)-15,24-dimethyl-25-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,26,32-tetraoxo-4,35-diphenyl-16,23-dioxa-10,29,37,38-tetrathia-3,6,12,27,33,36-hexazapentacyclo[32.2.1.12,5.08,12.027,31]octatriaconta-1(36),2,4,34-tetraen-18,20-diyn-14-yl]-2-(methylamino)propanamide;(2S,4S)-4-hydroxy-N-[2-[5-[[(2S,4S)-4-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S)-3-[4-[(3S)-4-[(2S,4S)-4-hydroxy-2-[(5-phenyltetrazol-1-yl)carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxybutoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(5-phenyltetrazol-1-yl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-N-[(8S,10S,14S,23S,27S,29S)-10,27-dihydroxy-23-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,24,30-tetraoxo-4,33-diphenyl-16,21-dioxa-35,36-dithia-3,6,12,25,31,34-hexazapentacyclo[30.2.1.12,5.08,12.025,29]hexatriaconta-1(34),2,4,32-tetraen-14-yl]-2-(methylamino)propanamide;(2S)-N-[(8R,14S,25S,31R)-15,24-dimethyl-25-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,26,32-tetraoxo-4,35-diphenyl-16,23-dioxa-10,29,37,38-tetrathia-3,6,12,27,33,36-hexazapentacyclo[32.2.1.12,5.08,12.027,31]octatriaconta-1(36),2,4,34-tetraen-18,20-diyn-14-yl]-2-(methylamino)propanamide;(2S,4S)-4-hydroxy-N-[2-[5-[[(2S,4S)-4-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S)-3-[4-[(3S)-4-[(2S,4S)-4-hydroxy-2-[(5-phenyltetrazol-1-yl)carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxybutoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(5-phenyltetrazol-1-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-N-[(8S,10S,14S,23S,27S,29S)-10,27-dihydroxy-23-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,24,30-tetraoxo-4,33-diphenyl-16,21-dioxa-35,36-dithia-3,6,12,25,31,34-hexazapentacyclo[30.2.1.12,5.08,12.025,29]hexatriaconta-1(34),2,4,32-tetraen-14-yl]-2-(methylamino)propanamide;(2S)-N-[(8R,14S,25S,31R)-15,24-dimethyl-25-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,26,32-tetraoxo-4,35-diphenyl-16,23-dioxa-10,29,37,38-tetrathia-3,6,12,27,33,36-hexazapentacyclo[32.2.1.12,5.08,12.027,31]octatriaconta-1(36),2,4,34-tetraen-18,20-diyn-14-yl]-2-(methylamino)propanamide;(2S,4S)-4-hydroxy-N-[2-[5-[[(2S,4S)-4-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S)-3-[4-[(3S)-4-[(2S,4S)-4-hydroxy-2-[(5-phenyltetrazol-1-yl)carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxybutoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(5-phenyltetrazol-1-yl)pyrrolidine-2-carboxamide (CID 157421677) is (4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-N-[(8S,10S,14S,23S,27S,29S)-10,27-dihydroxy-23-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,24,30-tetraoxo-4,33-diphenyl-16,21-dioxa-35,36-dithia-3,6,12,25,31,34-hexazapentacyclo[30.2.1.12,5.08,12.025,29]hexatriaconta-1(34),2,4,32-tetraen-14-yl]-2-(methylamino)propanamide;(2S)-N-[(8R,14S,25S,31R)-15,24-dimethyl-25-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,26,32-tetraoxo-4,35-diphenyl-16,23-dioxa-10,29,37,38-tetrathia-3,6,12,27,33,36-hexazapentacyclo[32.2.1.12,5.08,12.027,31]octatriaconta-1(36),2,4,34-tetraen-18,20-diyn-14-yl]-2-(methylamino)propanamide;(2S,4S)-4-hydroxy-N-[2-[5-[[(2S,4S)-4-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S)-3-[4-[(3S)-4-[(2S,4S)-4-hydroxy-2-[(5-phenyltetrazol-1-yl)carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxybutoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(5-phenyltetrazol-1-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-N-[(8S,10S,14S,23S,27S,29S)-10,27-dihydroxy-23-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,24,30-tetraoxo-4,33-diphenyl-16,21-dioxa-35,36-dithia-3,6,12,25,31,34-hexazapentacyclo[30.2.1.12,5.08,12.025,29]hexatriaconta-1(34),2,4,32-tetraen-14-yl]-2-(methylamino)propanamide;(2S)-N-[(8R,14S,25S,31R)-15,24-dimethyl-25-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,26,32-tetraoxo-4,35-diphenyl-16,23-dioxa-10,29,37,38-tetrathia-3,6,12,27,33,36-hexazapentacyclo[32.2.1.12,5.08,12.027,31]octatriaconta-1(36),2,4,34-tetraen-18,20-diyn-14-yl]-2-(methylamino)propanamide;(2S,4S)-4-hydroxy-N-[2-[5-[[(2S,4S)-4-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S)-3-[4-[(3S)-4-[(2S,4S)-4-hydroxy-2-[(5-phenyltetrazol-1-yl)carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxybutoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(5-phenyltetrazol-1-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-N-[(8S,10S,14S,23S,27S,29S)-10,27-dihydroxy-23-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,24,30-tetraoxo-4,33-diphenyl-16,21-dioxa-35,36-dithia-3,6,12,25,31,34-hexazapentacyclo[30.2.1.12,5.08,12.025,29]hexatriaconta-1(34),2,4,32-tetraen-14-yl]-2-(methylamino)propanamide;(2S)-N-[(8R,14S,25S,31R)-15,24-dimethyl-25-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,26,32-tetraoxo-4,35-diphenyl-16,23-dioxa-10,29,37,38-tetrathia-3,6,12,27,33,36-hexazapentacyclo[32.2.1.12,5.08,12.027,31]octatriaconta-1(36),2,4,34-tetraen-18,20-diyn-14-yl]-2-(methylamino)propanamide;(2S,4S)-4-hydroxy-N-[2-[5-[[(2S,4S)-4-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S)-3-[4-[(3S)-4-[(2S,4S)-4-hydroxy-2-[(5-phenyltetrazol-1-yl)carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxybutoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(5-phenyltetrazol-1-yl)pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@@H](CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CSC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C(=O)N1CSC[C@H]1C(=O)Nc1snnc1-c1ccccc1.CN[C@@H](C)C(=O)N[C@@H]1C(=O)N2CSC[C@H]2C(=O)Nc2sc(nc2-c2ccccc2)-c2nc(-c3ccccc3)c(s2)NC(=O)[C@@H]2CSCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)OCC#CC#CCOC1C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)Nc1sc(-c2nc(-c3ccccc3)c(NC(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)s2)nc1-c1ccccc1)C(C)C.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)Nn1nnnc1-c1ccccc1)C(C)OCCCCOC(C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1C(=O)Nn1nnnc1-c1ccccc1.CN[C@@H](C)C(=O)N[C@H]1COCCCCOC[C@H](NC(=O)[C@H](C)NC)C(=O)N2C[C@@H](O)C[C@H]2C(=O)Nc2sc(nc2-c2ccccc2)-c2nc(-c3ccccc3)c(s2)NC(=O)[C@@H]2C[C@H](O)CN2C1=O.
What is the InChIKey of (4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-N-[(8S,10S,14S,23S,27S,29S)-10,27-dihydroxy-23-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,24,30-tetraoxo-4,33-diphenyl-16,21-dioxa-35,36-dithia-3,6,12,25,31,34-hexazapentacyclo[30.2.1.12,5.08,12.025,29]hexatriaconta-1(34),2,4,32-tetraen-14-yl]-2-(methylamino)propanamide;(2S)-N-[(8R,14S,25S,31R)-15,24-dimethyl-25-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,26,32-tetraoxo-4,35-diphenyl-16,23-dioxa-10,29,37,38-tetrathia-3,6,12,27,33,36-hexazapentacyclo[32.2.1.12,5.08,12.027,31]octatriaconta-1(36),2,4,34-tetraen-18,20-diyn-14-yl]-2-(methylamino)propanamide;(2S,4S)-4-hydroxy-N-[2-[5-[[(2S,4S)-4-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S)-3-[4-[(3S)-4-[(2S,4S)-4-hydroxy-2-[(5-phenyltetrazol-1-yl)carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxybutoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(5-phenyltetrazol-1-yl)pyrrolidine-2-carboxamide?
The InChIKey is BPMDCFCNFDQPJD-MJXFLZBISA-N. The full InChI is InChI=1S/C48H54N10O8S4.C46H58N10O10S2.C46H60N10O8S2.C44H62N16O10.C40H50N12O6S4/c1-27(49-5)39(59)51-35-29(3)65-21-15-7-8-16-22-66-30(4)36(52-40(60)28(2)50-6)48(64)58-26-68-24-34(58)42(62)56-44-38(32-19-13-10-14-20-32)54-46(70-44)45-53-37(31-17-11-9-12-18-31)43(69-45)55-41(61)33-23-67-25-57(33)47(35)63;1-25(47-3)37(59)49-31-23-65-17-11-12-18-66-24-32(50-38(60)26(2)48-4)46(64)56-22-30(58)20-34(56)40(62)54-42-36(28-15-9-6-10-16-28)52-44(68-42)43-51-35(27-13-7-5-8-14-27)41(67-43)53-39(61)33-19-29(57)21-55(33)45(31)63;1-23(2)33(49-37(59)25(5)47-7)45(63)55-21-29(57)19-31(55)39(61)53-41-35(27-15-11-9-12-16-27)51-43(65-41)44-52-36(28-17-13-10-14-18-28)42(66-44)54-40(62)32-20-30(58)22-56(32)46(64)34(24(3)4)50-38(60)26(6)48-8;1-25(45-5)39(63)47-35(43(67)57-23-31(61)21-33(57)41(65)51-59-37(49-53-55-59)29-15-9-7-10-16-29)27(3)69-19-13-14-20-70-28(4)36(48-40(64)26(2)46-6)44(68)58-24-32(62)22-34(58)42(66)52-60-38(50-54-56-60)30-17-11-8-12-18-30;1-23(41-3)33(53)43-27(39(57)51-21-59-19-29(51)35(55)45-37-31(47-49-61-37)25-13-7-5-8-14-25)17-11-12-18-28(44-34(54)24(2)42-4)40(58)52-22-60-20-30(52)36(56)46-38-32(48-50-62-38)26-15-9-6-10-16-26/h9-14,17-20,27-30,33-36,49-50H,21-26H2,1-6H3,(H,51,59)(H,52,60)(H,55,61)(H,56,62);5-10,13-16,25-26,29-34,47-48,57-58H,11-12,17-24H2,1-4H3,(H,49,59)(H,50,60)(H,53,61)(H,54,62);9-18,23-26,29-34,47-48,57-58H,19-22H2,1-8H3,(H,49,59)(H,50,60)(H,53,61)(H,54,62);7-12,15-18,25-28,31-36,45-46,61-62H,13-14,19-24H2,1-6H3,(H,47,63)(H,48,64)(H,51,65)(H,52,66);5-10,13-16,23-24,27-30,41-42H,11-12,17-22H2,1-4H3,(H,43,53)(H,44,54)(H,45,55)(H,46,56)/t27-,28-,29?,30?,33-,34-,35-,36-;2*25-,26-,29-,30-,31-,32-,33-,34-;25-,26-,27?,28?,31-,32-,33-,34-,35-,36-;23-,24-,27-,28-,29-,30-/m00000/s1.
What are the key properties of (4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-N-[(8S,10S,14S,23S,27S,29S)-10,27-dihydroxy-23-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,24,30-tetraoxo-4,33-diphenyl-16,21-dioxa-35,36-dithia-3,6,12,25,31,34-hexazapentacyclo[30.2.1.12,5.08,12.025,29]hexatriaconta-1(34),2,4,32-tetraen-14-yl]-2-(methylamino)propanamide;(2S)-N-[(8R,14S,25S,31R)-15,24-dimethyl-25-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,26,32-tetraoxo-4,35-diphenyl-16,23-dioxa-10,29,37,38-tetrathia-3,6,12,27,33,36-hexazapentacyclo[32.2.1.12,5.08,12.027,31]octatriaconta-1(36),2,4,34-tetraen-18,20-diyn-14-yl]-2-(methylamino)propanamide;(2S,4S)-4-hydroxy-N-[2-[5-[[(2S,4S)-4-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S)-3-[4-[(3S)-4-[(2S,4S)-4-hydroxy-2-[(5-phenyltetrazol-1-yl)carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxybutoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(5-phenyltetrazol-1-yl)pyrrolidine-2-carboxamide?
(4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-N-[(8S,10S,14S,23S,27S,29S)-10,27-dihydroxy-23-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,24,30-tetraoxo-4,33-diphenyl-16,21-dioxa-35,36-dithia-3,6,12,25,31,34-hexazapentacyclo[30.2.1.12,5.08,12.025,29]hexatriaconta-1(34),2,4,32-tetraen-14-yl]-2-(methylamino)propanamide;(2S)-N-[(8R,14S,25S,31R)-15,24-dimethyl-25-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,26,32-tetraoxo-4,35-diphenyl-16,23-dioxa-10,29,37,38-tetrathia-3,6,12,27,33,36-hexazapentacyclo[32.2.1.12,5.08,12.027,31]octatriaconta-1(36),2,4,34-tetraen-18,20-diyn-14-yl]-2-(methylamino)propanamide;(2S,4S)-4-hydroxy-N-[2-[5-[[(2S,4S)-4-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S)-3-[4-[(3S)-4-[(2S,4S)-4-hydroxy-2-[(5-phenyltetrazol-1-yl)carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxybutoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(5-phenyltetrazol-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 4845.90 g/mol, XLogP of 7.99, 75 rotatable bonds, 36 hydrogen bond donors, and 82 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S,7S)-2,7-bis[[(2S)-2-(methylamino)propanoyl]amino]-8-oxo-8-[(4R)-4-[(4-phenylthiadiazol-5-yl)carbamoyl]-1,3-thiazolidin-3-yl]octanoyl]-N-(4-phenylthiadiazol-5-yl)-1,3-thiazolidine-4-carboxamide;(2S)-N-[(8S,10S,14S,23S,27S,29S)-10,27-dihydroxy-23-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,24,30-tetraoxo-4,33-diphenyl-16,21-dioxa-35,36-dithia-3,6,12,25,31,34-hexazapentacyclo[30.2.1.12,5.08,12.025,29]hexatriaconta-1(34),2,4,32-tetraen-14-yl]-2-(methylamino)propanamide;(2S)-N-[(8R,14S,25S,31R)-15,24-dimethyl-25-[[(2S)-2-(methylamino)propanoyl]amino]-7,13,26,32-tetraoxo-4,35-diphenyl-16,23-dioxa-10,29,37,38-tetrathia-3,6,12,27,33,36-hexazapentacyclo[32.2.1.12,5.08,12.027,31]octatriaconta-1(36),2,4,34-tetraen-18,20-diyn-14-yl]-2-(methylamino)propanamide;(2S,4S)-4-hydroxy-N-[2-[5-[[(2S,4S)-4-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;(2S,4S)-4-hydroxy-1-[(2S)-3-[4-[(3S)-4-[(2S,4S)-4-hydroxy-2-[(5-phenyltetrazol-1-yl)carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxybutoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(5-phenyltetrazol-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 157421677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).