(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-(2-amino-2-oxoethyl)-2-[[(2S)-1-[(3S,6S,9S,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]pyrrolidine-2-carbonyl]amino]pentanediamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide

C183H254N52O53 — CID 157148632

IUPAC(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-(2-amino-2-oxoethyl)-2-[[(2S)-1-[(3S,6S,9S,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]pyrrolidine-2-carbonyl]amino]pentanediamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)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)CCC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)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)CCC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)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)CCC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIInChI=1S/C49H65N13O13.C47H64N12O13.C44H62N14O13.C43H63N13O14/c1-3-25(2)42-48(74)57-31(14-15-37(50)64)44(70)58-34(21-38(51)65)45(71)60-35(23-54-40(67)16-17-41(68)56-32(46(72)61-42)19-26-10-12-28(63)13-11-26)49(75)62-18-6-9-36(62)47(73)59-33(43(69)55-24-39(52)66)20-27-22-53-30-8-5-4-7-29(27)30;1-3-25(2)40-46(71)54-29(15-16-35(48)61)42(67)55-32(22-36(49)62)43(68)57-33(23-51-38(64)17-18-39(65)53-31(44(69)58-40)21-27-11-13-28(60)14-12-27)47(72)59-19-7-10-34(59)45(70)56-30(41(66)52-24-37(50)63)20-26-8-5-4-6-9-26;1-3-22(2)37-43(70)53-26(10-11-32(45)60)39(66)54-29(17-33(46)61)40(67)56-30(19-49-35(63)12-13-36(64)52-27(41(68)57-37)15-23-6-8-25(59)9-7-23)44(71)58-14-4-5-31(58)42(69)55-28(16-24-18-48-21-51-24)38(65)50-20-34(47)62;1-3-21(2)36-42(69)52-25(11-13-31(45)59)38(65)53-27(18-32(46)60)39(66)54-28(19-48-34(62)14-15-35(63)50-26(40(67)55-36)17-22-6-8-23(57)9-7-22)43(70)56-16-4-5-29(56)41(68)51-24(10-12-30(44)58)37(64)49-20-33(47)61/h4-5,7-8,10-13,22,25,31-36,42,53,63H,3,6,9,14-21,23-24H2,1-2H3,(H2,50,64)(H2,51,65)(H2,52,66)(H,54,67)(H,55,69)(H,56,68)(H,57,74)(H,58,70)(H,59,73)(H,60,71)(H,61,72);4-6,8-9,11-14,25,29-34,40,60H,3,7,10,15-24H2,1-2H3,(H2,48,61)(H2,49,62)(H2,50,63)(H,51,64)(H,52,66)(H,53,65)(H,54,71)(H,55,67)(H,56,70)(H,57,68)(H,58,69);6-9,18,21-22,26-31,37,59H,3-5,10-17,19-20H2,1-2H3,(H2,45,60)(H2,46,61)(H2,47,62)(H,48,51)(H,49,63)(H,50,65)(H,52,64)(H,53,70)(H,54,66)(H,55,69)(H,56,67)(H,57,68);6-9,21,24-29,36,57H,3-5,10-20H2,1-2H3,(H2,44,58)(H2,45,59)(H2,46,60)(H2,47,61)(H,48,62)(H,49,64)(H,50,63)(H,51,68)(H,52,69)(H,53,65)(H,54,66)(H,55,67)/t25-,31-,32-,33-,34-,35-,36-,42-;25-,29-,30-,31-,32-,33-,34-,40-;22-,26-,27-,28-,29-,30-,31-,37-;21-,24-,25-,26-,27-,28-,29-,36-/m0000/s1
InChIKeyAKZNRSRPPLXAKL-DNHZVVHDSA-N
MW4030.36 g/mol
LogP-19.67
Rot. Bonds69

About (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-(2-amino-2-oxoethyl)-2-[[(2S)-1-[(3S,6S,9S,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]pyrrolidine-2-carbonyl]amino]pentanediamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-(2-amino-2-oxoethyl)-2-[[(2S)-1-[(3S,6S,9S,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]pyrrolidine-2-carbonyl]amino]pentanediamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide (PubChem CID 157148632) has the molecular formula C183H254N52O53 and a molecular weight of 4030.36 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-(2-amino-2-oxoethyl)-2-[[(2S)-1-[(3S,6S,9S,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]pyrrolidine-2-carbonyl]amino]pentanediamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-(2-amino-2-oxoethyl)-2-[[(2S)-1-[(3S,6S,9S,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]pyrrolidine-2-carbonyl]amino]pentanediamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide
PubChem CID157148632
Molecular FormulaC183H254N52O53
Molecular Weight4030.36 g/mol
Exact Mass4027.88
IUPAC Name(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-(2-amino-2-oxoethyl)-2-[[(2S)-1-[(3S,6S,9S,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]pyrrolidine-2-carbonyl]amino]pentanediamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)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)CCC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)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)CCC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)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)CCC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIInChI=1S/C49H65N13O13.C47H64N12O13.C44H62N14O13.C43H63N13O14/c1-3-25(2)42-48(74)57-31(14-15-37(50)64)44(70)58-34(21-38(51)65)45(71)60-35(23-54-40(67)16-17-41(68)56-32(46(72)61-42)19-26-10-12-28(63)13-11-26)49(75)62-18-6-9-36(62)47(73)59-33(43(69)55-24-39(52)66)20-27-22-53-30-8-5-4-7-29(27)30;1-3-25(2)40-46(71)54-29(15-16-35(48)61)42(67)55-32(22-36(49)62)43(68)57-33(23-51-38(64)17-18-39(65)53-31(44(69)58-40)21-27-11-13-28(60)14-12-27)47(72)59-19-7-10-34(59)45(70)56-30(41(66)52-24-37(50)63)20-26-8-5-4-6-9-26;1-3-22(2)37-43(70)53-26(10-11-32(45)60)39(66)54-29(17-33(46)61)40(67)56-30(19-49-35(63)12-13-36(64)52-27(41(68)57-37)15-23-6-8-25(59)9-7-23)44(71)58-14-4-5-31(58)42(69)55-28(16-24-18-48-21-51-24)38(65)50-20-34(47)62;1-3-21(2)36-42(69)52-25(11-13-31(45)59)38(65)53-27(18-32(46)60)39(66)54-28(19-48-34(62)14-15-35(63)50-26(40(67)55-36)17-22-6-8-23(57)9-7-22)43(70)56-16-4-5-29(56)41(68)51-24(10-12-30(44)58)37(64)49-20-33(47)61/h4-5,7-8,10-13,22,25,31-36,42,53,63H,3,6,9,14-21,23-24H2,1-2H3,(H2,50,64)(H2,51,65)(H2,52,66)(H,54,67)(H,55,69)(H,56,68)(H,57,74)(H,58,70)(H,59,73)(H,60,71)(H,61,72);4-6,8-9,11-14,25,29-34,40,60H,3,7,10,15-24H2,1-2H3,(H2,48,61)(H2,49,62)(H2,50,63)(H,51,64)(H,52,66)(H,53,65)(H,54,71)(H,55,67)(H,56,70)(H,57,68)(H,58,69);6-9,18,21-22,26-31,37,59H,3-5,10-17,19-20H2,1-2H3,(H2,45,60)(H2,46,61)(H2,47,62)(H,48,51)(H,49,63)(H,50,65)(H,52,64)(H,53,70)(H,54,66)(H,55,69)(H,56,67)(H,57,68);6-9,21,24-29,36,57H,3-5,10-20H2,1-2H3,(H2,44,58)(H2,45,59)(H2,46,60)(H2,47,61)(H,48,62)(H,49,64)(H,50,63)(H,51,68)(H,52,69)(H,53,65)(H,54,66)(H,55,67)/t25-,31-,32-,33-,34-,35-,36-,42-;25-,29-,30-,31-,32-,33-,34-,40-;22-,26-,27-,28-,29-,30-,31-,37-;21-,24-,25-,26-,27-,28-,29-,36-/m0000/s1
InChIKeyAKZNRSRPPLXAKL-DNHZVVHDSA-N
XLogP-19.67
TPSA1698.00 Ų
H-Bond Donors51
H-Bond Acceptors54
Rotatable Bonds69
Heavy Atoms288
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004030.36
LogP ≤ 5-19.67
H-Bond Donors ≤ 551
H-Bond Acceptors ≤ 1054

Analyze (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-(2-amino-2-oxoethyl)-2-[[(2S)-1-[(3S,6S,9S,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]pyrrolidine-2-carbonyl]amino]pentanediamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-20-hydroxy-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide
CID 126710246
(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)-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,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-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 3082473
N,N'-bis[(5S)-6-[(2-amino-2-oxoethyl)amino]-5-[[(2S)-1-[(4R,7S,10S,13S,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-carbonyl]amino]-6-oxohexyl]octanediamide
CID 155542264
(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
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)-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)-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-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-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 3082492
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-(octanoylamino)-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,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 155547725

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-(2-amino-2-oxoethyl)-2-[[(2S)-1-[(3S,6S,9S,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]pyrrolidine-2-carbonyl]amino]pentanediamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-(2-amino-2-oxoethyl)-2-[[(2S)-1-[(3S,6S,9S,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]pyrrolidine-2-carbonyl]amino]pentanediamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide (CID 157148632) is (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-(2-amino-2-oxoethyl)-2-[[(2S)-1-[(3S,6S,9S,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]pyrrolidine-2-carbonyl]amino]pentanediamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-(2-amino-2-oxoethyl)-2-[[(2S)-1-[(3S,6S,9S,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]pyrrolidine-2-carbonyl]amino]pentanediamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-(2-amino-2-oxoethyl)-2-[[(2S)-1-[(3S,6S,9S,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]pyrrolidine-2-carbonyl]amino]pentanediamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)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)CCC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)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)CCC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)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)CCC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)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)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-(2-amino-2-oxoethyl)-2-[[(2S)-1-[(3S,6S,9S,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]pyrrolidine-2-carbonyl]amino]pentanediamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide?
The InChIKey is AKZNRSRPPLXAKL-DNHZVVHDSA-N. The full InChI is InChI=1S/C49H65N13O13.C47H64N12O13.C44H62N14O13.C43H63N13O14/c1-3-25(2)42-48(74)57-31(14-15-37(50)64)44(70)58-34(21-38(51)65)45(71)60-35(23-54-40(67)16-17-41(68)56-32(46(72)61-42)19-26-10-12-28(63)13-11-26)49(75)62-18-6-9-36(62)47(73)59-33(43(69)55-24-39(52)66)20-27-22-53-30-8-5-4-7-29(27)30;1-3-25(2)40-46(71)54-29(15-16-35(48)61)42(67)55-32(22-36(49)62)43(68)57-33(23-51-38(64)17-18-39(65)53-31(44(69)58-40)21-27-11-13-28(60)14-12-27)47(72)59-19-7-10-34(59)45(70)56-30(41(66)52-24-37(50)63)20-26-8-5-4-6-9-26;1-3-22(2)37-43(70)53-26(10-11-32(45)60)39(66)54-29(17-33(46)61)40(67)56-30(19-49-35(63)12-13-36(64)52-27(41(68)57-37)15-23-6-8-25(59)9-7-23)44(71)58-14-4-5-31(58)42(69)55-28(16-24-18-48-21-51-24)38(65)50-20-34(47)62;1-3-21(2)36-42(69)52-25(11-13-31(45)59)38(65)53-27(18-32(46)60)39(66)54-28(19-48-34(62)14-15-35(63)50-26(40(67)55-36)17-22-6-8-23(57)9-7-22)43(70)56-16-4-5-29(56)41(68)51-24(10-12-30(44)58)37(64)49-20-33(47)61/h4-5,7-8,10-13,22,25,31-36,42,53,63H,3,6,9,14-21,23-24H2,1-2H3,(H2,50,64)(H2,51,65)(H2,52,66)(H,54,67)(H,55,69)(H,56,68)(H,57,74)(H,58,70)(H,59,73)(H,60,71)(H,61,72);4-6,8-9,11-14,25,29-34,40,60H,3,7,10,15-24H2,1-2H3,(H2,48,61)(H2,49,62)(H2,50,63)(H,51,64)(H,52,66)(H,53,65)(H,54,71)(H,55,67)(H,56,70)(H,57,68)(H,58,69);6-9,18,21-22,26-31,37,59H,3-5,10-17,19-20H2,1-2H3,(H2,45,60)(H2,46,61)(H2,47,62)(H,48,51)(H,49,63)(H,50,65)(H,52,64)(H,53,70)(H,54,66)(H,55,69)(H,56,67)(H,57,68);6-9,21,24-29,36,57H,3-5,10-20H2,1-2H3,(H2,44,58)(H2,45,59)(H2,46,60)(H2,47,61)(H,48,62)(H,49,64)(H,50,63)(H,51,68)(H,52,69)(H,53,65)(H,54,66)(H,55,67)/t25-,31-,32-,33-,34-,35-,36-,42-;25-,29-,30-,31-,32-,33-,34-,40-;22-,26-,27-,28-,29-,30-,31-,37-;21-,24-,25-,26-,27-,28-,29-,36-/m0000/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-(2-amino-2-oxoethyl)-2-[[(2S)-1-[(3S,6S,9S,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]pyrrolidine-2-carbonyl]amino]pentanediamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-(2-amino-2-oxoethyl)-2-[[(2S)-1-[(3S,6S,9S,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]pyrrolidine-2-carbonyl]amino]pentanediamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide has a molecular weight of 4030.36 g/mol, XLogP of -19.67, 69 rotatable bonds, 51 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide;(2S)-N-(2-amino-2-oxoethyl)-2-[[(2S)-1-[(3S,6S,9S,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]pyrrolidine-2-carbonyl]amino]pentanediamide;(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-[(3S,6S,9S,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]pyrrolidine-2-carboxamide is sourced from PubChem (CID 157148632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).