(2R)-N-[(3S,6S,9S,12S,15S,18S,19R)-3,9-bis[(2S)-butan-2-yl]-7,19-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-(3-oxopropyl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(3-methyl-2-oxobutyl)-N'-tritylpentanediamide;(2R)-N-[(3S,6S,7R,10S,13S,16S,19S)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S)-2,8-bis[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docos-20-en-12-yl]-2-(2-methylpropanoylamino)pentanediamide

C209H310N30O47 — CID 160755368

IUPAC(2R)-N-[(3S,6S,9S,12S,15S,18S,19R)-3,9-bis[(2S)-butan-2-yl]-7,19-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-(3-oxopropyl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(3-methyl-2-oxobutyl)-N'-tritylpentanediamide;(2R)-N-[(3S,6S,7R,10S,13S,16S,19S)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S)-2,8-bis[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docos-20-en-12-yl]-2-(2-methylpropanoylamino)pentanediamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)C)[C@@H](C)OC1=O.CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C=CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)C)[C@@H](C)OC1=O)C2=O.CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCC(O)N2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)CC(=O)C(C)C)[C@@H](C)OC1=O.CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC(C)(C)C)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)CC(=O)C(C)C)[C@@H](C)OC1=O
InChIInChI=1S/C70H95N7O12.C47H73N7O12.C46H72N8O12.C46H70N8O11/c1-14-45(7)59-67(86)77(13)56(41-48-33-36-53(37-34-48)89-69(10,11)12)65(84)74-60(46(8)15-2)68(87)88-47(9)61(66(85)72-55(40-43(3)4)64(83)71-54(32-25-39-78)63(82)73-59)75-62(81)49(42-57(79)44(5)6)35-38-58(80)76-70(50-26-19-16-20-27-50,51-28-21-17-22-29-51)52-30-23-18-24-31-52;1-11-26(7)38-46(64)53(10)34(22-29-13-16-31(55)17-14-29)43(61)51-39(27(8)12-2)47(65)66-28(9)40(52-41(59)30(15-19-36(48)57)23-35(56)25(5)6)44(62)49-32(21-24(3)4)45(63)54-33(42(60)50-38)18-20-37(54)58;1-11-25(7)36-46(65)66-27(9)37(52-40(59)30(17-19-34(47)56)48-39(58)24(5)6)43(62)50-32(21-23(3)4)41(60)49-31-18-20-35(57)54(44(31)63)38(26(8)12-2)45(64)53(10)33(42(61)51-36)22-28-13-15-29(55)16-14-28;1-11-26(7)36-46(64)65-28(9)37(52-40(58)31(19-20-35(47)56)48-39(57)25(5)6)43(61)50-33(22-24(3)4)41(59)49-32-14-13-21-54(44(32)62)38(27(8)12-2)45(63)53(10)34(42(60)51-36)23-29-15-17-30(55)18-16-29/h16-24,26-31,33-34,36-37,39,43-47,49,54-56,59-61H,14-15,25,32,35,38,40-42H2,1-13H3,(H,71,83)(H,72,85)(H,73,82)(H,74,84)(H,75,81)(H,76,80);13-14,16-17,24-28,30,32-34,37-40,55,58H,11-12,15,18-23H2,1-10H3,(H2,48,57)(H,49,62)(H,50,60)(H,51,61)(H,52,59);13-16,23-27,30-33,35-38,55,57H,11-12,17-22H2,1-10H3,(H2,47,56)(H,48,58)(H,49,60)(H,50,62)(H,51,61)(H,52,59);13,15-18,21,24-28,31-34,36-38,55H,11-12,14,19-20,22-23H2,1-10H3,(H2,47,56)(H,48,57)(H,49,59)(H,50,61)(H,51,60)(H,52,58)/t45-,46-,47+,49+,54-,55-,56-,59-,60-,61-;26-,27-,28+,30+,32-,33-,34-,37?,38-,39-,40-;25-,26-,27+,30-,31-,32-,33-,35+,36-,37-,38-;26-,27-,28+,31-,32-,33-,34-,36-,37-,38-/m0000/s1
InChIKeyRXIXDSBDNDEAAB-WCIVNFJUSA-N
MW3994.94 g/mol
LogP11.24
Rot. Bonds70

About (2R)-N-[(3S,6S,9S,12S,15S,18S,19R)-3,9-bis[(2S)-butan-2-yl]-7,19-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-(3-oxopropyl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(3-methyl-2-oxobutyl)-N'-tritylpentanediamide;(2R)-N-[(3S,6S,7R,10S,13S,16S,19S)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S)-2,8-bis[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docos-20-en-12-yl]-2-(2-methylpropanoylamino)pentanediamide

(2R)-N-[(3S,6S,9S,12S,15S,18S,19R)-3,9-bis[(2S)-butan-2-yl]-7,19-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-(3-oxopropyl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(3-methyl-2-oxobutyl)-N'-tritylpentanediamide;(2R)-N-[(3S,6S,7R,10S,13S,16S,19S)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S)-2,8-bis[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docos-20-en-12-yl]-2-(2-methylpropanoylamino)pentanediamide (PubChem CID 160755368) has the molecular formula C209H310N30O47 and a molecular weight of 3994.94 g/mol. Its IUPAC name is (2R)-N-[(3S,6S,9S,12S,15S,18S,19R)-3,9-bis[(2S)-butan-2-yl]-7,19-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-(3-oxopropyl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(3-methyl-2-oxobutyl)-N'-tritylpentanediamide;(2R)-N-[(3S,6S,7R,10S,13S,16S,19S)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S)-2,8-bis[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docos-20-en-12-yl]-2-(2-methylpropanoylamino)pentanediamide.

Molecular Properties

Compound Name(2R)-N-[(3S,6S,9S,12S,15S,18S,19R)-3,9-bis[(2S)-butan-2-yl]-7,19-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-(3-oxopropyl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(3-methyl-2-oxobutyl)-N'-tritylpentanediamide;(2R)-N-[(3S,6S,7R,10S,13S,16S,19S)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S)-2,8-bis[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docos-20-en-12-yl]-2-(2-methylpropanoylamino)pentanediamide
PubChem CID160755368
Molecular FormulaC209H310N30O47
Molecular Weight3994.94 g/mol
Exact Mass3992.28
IUPAC Name(2R)-N-[(3S,6S,9S,12S,15S,18S,19R)-3,9-bis[(2S)-butan-2-yl]-7,19-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-(3-oxopropyl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(3-methyl-2-oxobutyl)-N'-tritylpentanediamide;(2R)-N-[(3S,6S,7R,10S,13S,16S,19S)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S)-2,8-bis[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docos-20-en-12-yl]-2-(2-methylpropanoylamino)pentanediamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)C)[C@@H](C)OC1=O.CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C=CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)C)[C@@H](C)OC1=O)C2=O.CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCC(O)N2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)CC(=O)C(C)C)[C@@H](C)OC1=O.CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC(C)(C)C)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)CC(=O)C(C)C)[C@@H](C)OC1=O
InChIInChI=1S/C70H95N7O12.C47H73N7O12.C46H72N8O12.C46H70N8O11/c1-14-45(7)59-67(86)77(13)56(41-48-33-36-53(37-34-48)89-69(10,11)12)65(84)74-60(46(8)15-2)68(87)88-47(9)61(66(85)72-55(40-43(3)4)64(83)71-54(32-25-39-78)63(82)73-59)75-62(81)49(42-57(79)44(5)6)35-38-58(80)76-70(50-26-19-16-20-27-50,51-28-21-17-22-29-51)52-30-23-18-24-31-52;1-11-26(7)38-46(64)53(10)34(22-29-13-16-31(55)17-14-29)43(61)51-39(27(8)12-2)47(65)66-28(9)40(52-41(59)30(15-19-36(48)57)23-35(56)25(5)6)44(62)49-32(21-24(3)4)45(63)54-33(42(60)50-38)18-20-37(54)58;1-11-25(7)36-46(65)66-27(9)37(52-40(59)30(17-19-34(47)56)48-39(58)24(5)6)43(62)50-32(21-23(3)4)41(60)49-31-18-20-35(57)54(44(31)63)38(26(8)12-2)45(64)53(10)33(42(61)51-36)22-28-13-15-29(55)16-14-28;1-11-26(7)36-46(64)65-28(9)37(52-40(58)31(19-20-35(47)56)48-39(57)25(5)6)43(61)50-33(22-24(3)4)41(59)49-32-14-13-21-54(44(32)62)38(27(8)12-2)45(63)53(10)34(42(60)51-36)23-29-15-17-30(55)18-16-29/h16-24,26-31,33-34,36-37,39,43-47,49,54-56,59-61H,14-15,25,32,35,38,40-42H2,1-13H3,(H,71,83)(H,72,85)(H,73,82)(H,74,84)(H,75,81)(H,76,80);13-14,16-17,24-28,30,32-34,37-40,55,58H,11-12,15,18-23H2,1-10H3,(H2,48,57)(H,49,62)(H,50,60)(H,51,61)(H,52,59);13-16,23-27,30-33,35-38,55,57H,11-12,17-22H2,1-10H3,(H2,47,56)(H,48,58)(H,49,60)(H,50,62)(H,51,61)(H,52,59);13,15-18,21,24-28,31-34,36-38,55H,11-12,14,19-20,22-23H2,1-10H3,(H2,47,56)(H,48,57)(H,49,59)(H,50,61)(H,51,60)(H,52,58)/t45-,46-,47+,49+,54-,55-,56-,59-,60-,61-;26-,27-,28+,30+,32-,33-,34-,37?,38-,39-,40-;25-,26-,27+,30-,31-,32-,33-,35+,36-,37-,38-;26-,27-,28+,31-,32-,33-,34-,36-,37-,38-/m0000/s1
InChIKeyRXIXDSBDNDEAAB-WCIVNFJUSA-N
XLogP11.24
TPSA1120.23 Ų
H-Bond Donors28
H-Bond Acceptors47
Rotatable Bonds70
Heavy Atoms286
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003994.94
LogP ≤ 511.24
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1047

Analyze (2R)-N-[(3S,6S,9S,12S,15S,18S,19R)-3,9-bis[(2S)-butan-2-yl]-7,19-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-(3-oxopropyl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(3-methyl-2-oxobutyl)-N'-tritylpentanediamide;(2R)-N-[(3S,6S,7R,10S,13S,16S,19S)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S)-2,8-bis[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docos-20-en-12-yl]-2-(2-methylpropanoylamino)pentanediamide with MolForge

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Related Compounds

(2S)-N-[(2S,5S,8S,12S,15S,18S)-2,8-di(butan-2-yl)-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docos-20-en-12-yl]-2-(2-methylbutanoylamino)pentanediamide
CID 126747610
(2R)-N-[(3S,6S,7R,10S,13S,16S,19R)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide
CID 161427032
(2S)-N-[(2S,5S,8S,11R,12R,15S,21S)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide
CID 89488887
(2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide
CID 46896925
(2R)-N-[(2S,5S,8S,11R,12S,15S,18R,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]-2-(3-methyl-2-oxobutyl)pentanediamide
CID 148611665
(2S)-N-[(2S,11R,15S,18S,21R)-5-benzyl-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide
CID 177477604
N-[8-butan-2-yl-21-hydroxy-2-(1-hydroxyethyl)-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-(2,3-dihydroxypropanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]pentanediamide
CID 74021776
(2S)-N-[(11S,15S,18S,21R)-8-[(2S)-butan-2-yl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2R)-2-[[(2S)-2,3-dihydroxypropanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]pentanediamide
CID 165365953
(2S)-N-[(2S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanediamide
CID 162855539
(2S)-N-[(2S,5S,8S,11R,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide
CID 163047282
N-[15-(3-amino-3-oxopropyl)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-hydroxy-3-(4-hydroxyphenyl)propanamide
CID 85099040
[(2R)-3-[[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
CID 139588302

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S,6S,9S,12S,15S,18S,19R)-3,9-bis[(2S)-butan-2-yl]-7,19-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-(3-oxopropyl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(3-methyl-2-oxobutyl)-N'-tritylpentanediamide;(2R)-N-[(3S,6S,7R,10S,13S,16S,19S)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S)-2,8-bis[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docos-20-en-12-yl]-2-(2-methylpropanoylamino)pentanediamide?
The IUPAC name of (2R)-N-[(3S,6S,9S,12S,15S,18S,19R)-3,9-bis[(2S)-butan-2-yl]-7,19-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-(3-oxopropyl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(3-methyl-2-oxobutyl)-N'-tritylpentanediamide;(2R)-N-[(3S,6S,7R,10S,13S,16S,19S)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S)-2,8-bis[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docos-20-en-12-yl]-2-(2-methylpropanoylamino)pentanediamide (CID 160755368) is (2R)-N-[(3S,6S,9S,12S,15S,18S,19R)-3,9-bis[(2S)-butan-2-yl]-7,19-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-(3-oxopropyl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(3-methyl-2-oxobutyl)-N'-tritylpentanediamide;(2R)-N-[(3S,6S,7R,10S,13S,16S,19S)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S)-2,8-bis[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docos-20-en-12-yl]-2-(2-methylpropanoylamino)pentanediamide.
What is the SMILES notation for (2R)-N-[(3S,6S,9S,12S,15S,18S,19R)-3,9-bis[(2S)-butan-2-yl]-7,19-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-(3-oxopropyl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(3-methyl-2-oxobutyl)-N'-tritylpentanediamide;(2R)-N-[(3S,6S,7R,10S,13S,16S,19S)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S)-2,8-bis[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docos-20-en-12-yl]-2-(2-methylpropanoylamino)pentanediamide?
The canonical SMILES for (2R)-N-[(3S,6S,9S,12S,15S,18S,19R)-3,9-bis[(2S)-butan-2-yl]-7,19-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-(3-oxopropyl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(3-methyl-2-oxobutyl)-N'-tritylpentanediamide;(2R)-N-[(3S,6S,7R,10S,13S,16S,19S)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S)-2,8-bis[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docos-20-en-12-yl]-2-(2-methylpropanoylamino)pentanediamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)C)[C@@H](C)OC1=O.CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C=CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)C)[C@@H](C)OC1=O)C2=O.CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCC(O)N2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)CC(=O)C(C)C)[C@@H](C)OC1=O.CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC(C)(C)C)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)CC(=O)C(C)C)[C@@H](C)OC1=O.
What is the InChIKey of (2R)-N-[(3S,6S,9S,12S,15S,18S,19R)-3,9-bis[(2S)-butan-2-yl]-7,19-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-(3-oxopropyl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(3-methyl-2-oxobutyl)-N'-tritylpentanediamide;(2R)-N-[(3S,6S,7R,10S,13S,16S,19S)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S)-2,8-bis[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docos-20-en-12-yl]-2-(2-methylpropanoylamino)pentanediamide?
The InChIKey is RXIXDSBDNDEAAB-WCIVNFJUSA-N. The full InChI is InChI=1S/C70H95N7O12.C47H73N7O12.C46H72N8O12.C46H70N8O11/c1-14-45(7)59-67(86)77(13)56(41-48-33-36-53(37-34-48)89-69(10,11)12)65(84)74-60(46(8)15-2)68(87)88-47(9)61(66(85)72-55(40-43(3)4)64(83)71-54(32-25-39-78)63(82)73-59)75-62(81)49(42-57(79)44(5)6)35-38-58(80)76-70(50-26-19-16-20-27-50,51-28-21-17-22-29-51)52-30-23-18-24-31-52;1-11-26(7)38-46(64)53(10)34(22-29-13-16-31(55)17-14-29)43(61)51-39(27(8)12-2)47(65)66-28(9)40(52-41(59)30(15-19-36(48)57)23-35(56)25(5)6)44(62)49-32(21-24(3)4)45(63)54-33(42(60)50-38)18-20-37(54)58;1-11-25(7)36-46(65)66-27(9)37(52-40(59)30(17-19-34(47)56)48-39(58)24(5)6)43(62)50-32(21-23(3)4)41(60)49-31-18-20-35(57)54(44(31)63)38(26(8)12-2)45(64)53(10)33(42(61)51-36)22-28-13-15-29(55)16-14-28;1-11-26(7)36-46(64)65-28(9)37(52-40(58)31(19-20-35(47)56)48-39(57)25(5)6)43(61)50-33(22-24(3)4)41(59)49-32-14-13-21-54(44(32)62)38(27(8)12-2)45(63)53(10)34(42(60)51-36)23-29-15-17-30(55)18-16-29/h16-24,26-31,33-34,36-37,39,43-47,49,54-56,59-61H,14-15,25,32,35,38,40-42H2,1-13H3,(H,71,83)(H,72,85)(H,73,82)(H,74,84)(H,75,81)(H,76,80);13-14,16-17,24-28,30,32-34,37-40,55,58H,11-12,15,18-23H2,1-10H3,(H2,48,57)(H,49,62)(H,50,60)(H,51,61)(H,52,59);13-16,23-27,30-33,35-38,55,57H,11-12,17-22H2,1-10H3,(H2,47,56)(H,48,58)(H,49,60)(H,50,62)(H,51,61)(H,52,59);13,15-18,21,24-28,31-34,36-38,55H,11-12,14,19-20,22-23H2,1-10H3,(H2,47,56)(H,48,57)(H,49,59)(H,50,61)(H,51,60)(H,52,58)/t45-,46-,47+,49+,54-,55-,56-,59-,60-,61-;26-,27-,28+,30+,32-,33-,34-,37?,38-,39-,40-;25-,26-,27+,30-,31-,32-,33-,35+,36-,37-,38-;26-,27-,28+,31-,32-,33-,34-,36-,37-,38-/m0000/s1.
What are the key properties of (2R)-N-[(3S,6S,9S,12S,15S,18S,19R)-3,9-bis[(2S)-butan-2-yl]-7,19-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-(3-oxopropyl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(3-methyl-2-oxobutyl)-N'-tritylpentanediamide;(2R)-N-[(3S,6S,7R,10S,13S,16S,19S)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S)-2,8-bis[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docos-20-en-12-yl]-2-(2-methylpropanoylamino)pentanediamide?
(2R)-N-[(3S,6S,9S,12S,15S,18S,19R)-3,9-bis[(2S)-butan-2-yl]-7,19-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-(3-oxopropyl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(3-methyl-2-oxobutyl)-N'-tritylpentanediamide;(2R)-N-[(3S,6S,7R,10S,13S,16S,19S)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S)-2,8-bis[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docos-20-en-12-yl]-2-(2-methylpropanoylamino)pentanediamide has a molecular weight of 3994.94 g/mol, XLogP of 11.24, 70 rotatable bonds, 28 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3S,6S,9S,12S,15S,18S,19R)-3,9-bis[(2S)-butan-2-yl]-7,19-dimethyl-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-(3-oxopropyl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-(3-methyl-2-oxobutyl)-N'-tritylpentanediamide;(2R)-N-[(3S,6S,7R,10S,13S,16S,19S)-10,16-bis[(2S)-butan-2-yl]-22-hydroxy-13-[(4-hydroxyphenyl)methyl]-7,14-dimethyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(3-methyl-2-oxobutyl)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(2-methylpropanoylamino)pentanediamide;(2S)-N-[(2S,5S,8S,11R,12S,15S,18S)-2,8-bis[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docos-20-en-12-yl]-2-(2-methylpropanoylamino)pentanediamide is sourced from PubChem (CID 160755368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).