(2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14-tetrazacycloicosane-4-carbonyl]piperidine-2-carboxamide

C178H269F2N43O57S4 — CID 160691529

IUPAC(2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14-tetrazacycloicosane-4-carbonyl]piperidine-2-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)CCS(=O)(=O)CC[C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O.CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCS(=O)(=O)CC[C@@H](C(=O)N2C[C@@H](F)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O.CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCS(=O)(=O)CC[C@@H](C(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O.CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCS(=O)(=O)CC[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIInChI=1S/C46H70N10O14S.2C44H66FN11O14S.C44H67N11O15S/c1-5-26(4)39-45(67)51-31(13-14-36(47)59)42(64)53-34(23-37(48)60)43(65)52-32(16-19-71(69,70)18-15-30(58)22-28(40(62)55-39)21-27-9-11-29(57)12-10-27)46(68)56-17-7-6-8-35(56)44(66)54-33(20-25(2)3)41(63)50-24-38(49)61;2*1-5-23(4)37-43(67)51-27(10-11-33(46)58)39(63)53-31(19-34(47)59)40(64)52-28(12-14-71(69,70)15-13-36(61)50-30(41(65)55-37)17-24-6-8-26(57)9-7-24)44(68)56-21-25(45)18-32(56)42(66)54-29(16-22(2)3)38(62)49-20-35(48)60;1-5-23(4)37-43(67)50-27(10-11-33(45)58)39(63)52-31(19-34(46)59)40(64)51-28(12-14-71(69,70)15-13-36(61)49-30(41(65)54-37)17-24-6-8-25(56)9-7-24)44(68)55-21-26(57)18-32(55)42(66)53-29(16-22(2)3)38(62)48-20-35(47)60/h9-12,25-26,28,31-35,39,57H,5-8,13-24H2,1-4H3,(H2,47,59)(H2,48,60)(H2,49,61)(H,50,63)(H,51,67)(H,52,65)(H,53,64)(H,54,66)(H,55,62);2*6-9,22-23,25,27-32,37,57H,5,10-21H2,1-4H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,62)(H,50,61)(H,51,67)(H,52,64)(H,53,63)(H,54,66)(H,55,65);6-9,22-23,26-32,37,56-57H,5,10-21H2,1-4H3,(H2,45,58)(H2,46,59)(H2,47,60)(H,48,62)(H,49,61)(H,50,67)(H,51,64)(H,52,63)(H,53,66)(H,54,65)/t26-,28+,31-,32-,33-,34-,35-,39-;23-,25+,27-,28-,29-,30-,31-,32-,37-;23-,25-,27-,28-,29-,30-,31-,32-,37-;23-,26+,27-,28-,29-,30-,31-,32-,37-/m0000/s1
InChIKeyRPLSHVUPLUCIBF-XCFUQMHHSA-N
MW4089.62 g/mol
LogP-16.14
Rot. Bonds68

About (2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14-tetrazacycloicosane-4-carbonyl]piperidine-2-carboxamide

(2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14-tetrazacycloicosane-4-carbonyl]piperidine-2-carboxamide (PubChem CID 160691529) has the molecular formula C178H269F2N43O57S4 and a molecular weight of 4089.62 g/mol. Its IUPAC name is (2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14-tetrazacycloicosane-4-carbonyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14-tetrazacycloicosane-4-carbonyl]piperidine-2-carboxamide
PubChem CID160691529
Molecular FormulaC178H269F2N43O57S4
Molecular Weight4089.62 g/mol
Exact Mass4086.83
IUPAC Name(2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14-tetrazacycloicosane-4-carbonyl]piperidine-2-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)CCS(=O)(=O)CC[C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O.CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCS(=O)(=O)CC[C@@H](C(=O)N2C[C@@H](F)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O.CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCS(=O)(=O)CC[C@@H](C(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O.CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCS(=O)(=O)CC[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIInChI=1S/C46H70N10O14S.2C44H66FN11O14S.C44H67N11O15S/c1-5-26(4)39-45(67)51-31(13-14-36(47)59)42(64)53-34(23-37(48)60)43(65)52-32(16-19-71(69,70)18-15-30(58)22-28(40(62)55-39)21-27-9-11-29(57)12-10-27)46(68)56-17-7-6-8-35(56)44(66)54-33(20-25(2)3)41(63)50-24-38(49)61;2*1-5-23(4)37-43(67)51-27(10-11-33(46)58)39(63)53-31(19-34(47)59)40(64)52-28(12-14-71(69,70)15-13-36(61)50-30(41(65)55-37)17-24-6-8-26(57)9-7-24)44(68)56-21-25(45)18-32(56)42(66)54-29(16-22(2)3)38(62)49-20-35(48)60;1-5-23(4)37-43(67)50-27(10-11-33(45)58)39(63)52-31(19-34(46)59)40(64)51-28(12-14-71(69,70)15-13-36(61)49-30(41(65)54-37)17-24-6-8-25(56)9-7-24)44(68)55-21-26(57)18-32(55)42(66)53-29(16-22(2)3)38(62)48-20-35(47)60/h9-12,25-26,28,31-35,39,57H,5-8,13-24H2,1-4H3,(H2,47,59)(H2,48,60)(H2,49,61)(H,50,63)(H,51,67)(H,52,65)(H,53,64)(H,54,66)(H,55,62);2*6-9,22-23,25,27-32,37,57H,5,10-21H2,1-4H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,62)(H,50,61)(H,51,67)(H,52,64)(H,53,63)(H,54,66)(H,55,65);6-9,22-23,26-32,37,56-57H,5,10-21H2,1-4H3,(H2,45,58)(H2,46,59)(H2,47,60)(H,48,62)(H,49,61)(H,50,67)(H,51,64)(H,52,63)(H,53,66)(H,54,65)/t26-,28+,31-,32-,33-,34-,35-,39-;23-,25+,27-,28-,29-,30-,31-,32-,37-;23-,25-,27-,28-,29-,30-,31-,32-,37-;23-,26+,27-,28-,29-,30-,31-,32-,37-/m0000/s1
InChIKeyRPLSHVUPLUCIBF-XCFUQMHHSA-N
XLogP-16.14
TPSA1638.80 Ų
H-Bond Donors44
H-Bond Acceptors57
Rotatable Bonds68
Heavy Atoms284
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004089.62
LogP ≤ 5-16.14
H-Bond Donors ≤ 544
H-Bond Acceptors ≤ 1057

Analyze (2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14-tetrazacycloicosane-4-carbonyl]piperidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3S,6S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]-4-fluoropyrrolidine-2-carboxamide
CID 165441893
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
CID 171319355
(2S)-1-[(2S,5S,11S,14S,21S)-21-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2S)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,22-pentaoxo-1,4,7,10,13-pentazacyclodocosane-14-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 177397592
(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
CID 118569108
(2S)-1-[(2S,5S,8S,11S,14S,16Z,20S)-20-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2R)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,21-pentaoxo-1,4,7,10,13-pentazacyclohenicos-16-ene-14-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 11549789
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13R,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
CID 10701170
(2S)-1-[(4R,7S,10R,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 175675008
N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-1-methyl-6-methylidene-3,9,12,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]pyrrolidine-2-carboxamide
CID 76684139
(2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,12,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-4-hydroxypyrrolidine-2-carboxamide
CID 144649103
1-[11-(3-amino-3-hydroxypropyl)-14-(2-amino-2-oxoethyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]azetidine-2-carboxamide
CID 123346914
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,9S,12S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide
CID 166639080
(2R)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3S,6R,9R,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide
CID 125136658

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14-tetrazacycloicosane-4-carbonyl]piperidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14-tetrazacycloicosane-4-carbonyl]piperidine-2-carboxamide (CID 160691529) is (2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14-tetrazacycloicosane-4-carbonyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14-tetrazacycloicosane-4-carbonyl]piperidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14-tetrazacycloicosane-4-carbonyl]piperidine-2-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)CC(=O)CCS(=O)(=O)CC[C@@H](C(=O)N2CCCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O.CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCS(=O)(=O)CC[C@@H](C(=O)N2C[C@@H](F)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O.CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCS(=O)(=O)CC[C@@H](C(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O.CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCS(=O)(=O)CC[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O.
What is the InChIKey of (2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14-tetrazacycloicosane-4-carbonyl]piperidine-2-carboxamide?
The InChIKey is RPLSHVUPLUCIBF-XCFUQMHHSA-N. The full InChI is InChI=1S/C46H70N10O14S.2C44H66FN11O14S.C44H67N11O15S/c1-5-26(4)39-45(67)51-31(13-14-36(47)59)42(64)53-34(23-37(48)60)43(65)52-32(16-19-71(69,70)18-15-30(58)22-28(40(62)55-39)21-27-9-11-29(57)12-10-27)46(68)56-17-7-6-8-35(56)44(66)54-33(20-25(2)3)41(63)50-24-38(49)61;2*1-5-23(4)37-43(67)51-27(10-11-33(46)58)39(63)53-31(19-34(47)59)40(64)52-28(12-14-71(69,70)15-13-36(61)50-30(41(65)55-37)17-24-6-8-26(57)9-7-24)44(68)56-21-25(45)18-32(56)42(66)54-29(16-22(2)3)38(62)49-20-35(48)60;1-5-23(4)37-43(67)50-27(10-11-33(45)58)39(63)52-31(19-34(46)59)40(64)51-28(12-14-71(69,70)15-13-36(61)49-30(41(65)54-37)17-24-6-8-25(56)9-7-24)44(68)55-21-26(57)18-32(55)42(66)53-29(16-22(2)3)38(62)48-20-35(47)60/h9-12,25-26,28,31-35,39,57H,5-8,13-24H2,1-4H3,(H2,47,59)(H2,48,60)(H2,49,61)(H,50,63)(H,51,67)(H,52,65)(H,53,64)(H,54,66)(H,55,62);2*6-9,22-23,25,27-32,37,57H,5,10-21H2,1-4H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,62)(H,50,61)(H,51,67)(H,52,64)(H,53,63)(H,54,66)(H,55,65);6-9,22-23,26-32,37,56-57H,5,10-21H2,1-4H3,(H2,45,58)(H2,46,59)(H2,47,60)(H,48,62)(H,49,61)(H,50,67)(H,51,64)(H,52,63)(H,53,66)(H,54,65)/t26-,28+,31-,32-,33-,34-,35-,39-;23-,25+,27-,28-,29-,30-,31-,32-,37-;23-,25-,27-,28-,29-,30-,31-,32-,37-;23-,26+,27-,28-,29-,30-,31-,32-,37-/m0000/s1.
What are the key properties of (2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14-tetrazacycloicosane-4-carbonyl]piperidine-2-carboxamide?
(2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14-tetrazacycloicosane-4-carbonyl]piperidine-2-carboxamide has a molecular weight of 4089.62 g/mol, XLogP of -16.14, 68 rotatable bonds, 44 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-4-hydroxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4S,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-1,1,6,9,12,15,18-heptaoxo-1λ6-thia-5,8,11,14-tetrazacycloicosane-4-carbonyl]piperidine-2-carboxamide is sourced from PubChem (CID 160691529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).