(3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,12,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,12S,21S,24S,27S,29S)-12-amino-6,9-bis(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-24-(1H-indol-3-ylmethyl)-2,5,8,11,15,23,26-heptaoxo-29-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-21-carboxamide;(3S,6S,9R,18S,21S,24S,26S)-9-[(3S,4S)-3-amino-4-methyl-2-oxohexyl]-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,7,13,19,22-pentazabicyclo[22.3.0]heptacosane-18-carboxamide

C242H324N66O43 — CID 158458070

IUPAC(3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,12,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,12S,21S,24S,27S,29S)-12-amino-6,9-bis(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-24-(1H-indol-3-ylmethyl)-2,5,8,11,15,23,26-heptaoxo-29-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-21-carboxamide;(3S,6S,9R,18S,21S,24S,26S)-9-[(3S,4S)-3-amino-4-methyl-2-oxohexyl]-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,7,13,19,22-pentazabicyclo[22.3.0]heptacosane-18-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@H](n3cc(CCc4ccccc4)nn3)CN2C1=O.CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(=O)NCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@H](n3cc(CCc4ccccc4)nn3)CN2C1=O.CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(=O)NCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@H](n3cc(CCc4ccccc4)nn3)CN2C1=O.CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@H](n3cc(CCc4ccccc4)nn3)CN2C1=O.CC[C@H](C)[C@H](N)C(=O)C[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@H](n3cc(CCc4ccccc4)nn3)CN2C(=O)[C@H]([C@@H](C)CC)CC(=O)[C@H](CC(N)=O)NC1=O
InChIInChI=1S/C55H76N12O9.C51H69N15O10.C46H61N13O8.2C45H59N13O8/c1-5-32(3)40-27-46(68)43(28-48(56)70)62-52(73)35(25-47(69)50(57)33(4)6-2)20-22-49(71)59-23-13-12-18-42(51(58)72)61-53(74)44(24-36-29-60-41-17-11-10-16-39(36)41)63-54(75)45-26-38(31-66(45)55(40)76)67-30-37(64-65-67)21-19-34-14-8-7-9-15-34;1-3-28(2)44-51(76)65-27-32(66-26-31(63-64-66)17-16-29-11-5-4-6-12-29)22-40(65)50(75)61-37(21-30-25-57-35-14-8-7-13-33(30)35)47(72)58-36(45(55)70)15-9-10-20-56-43(69)19-18-34(52)46(71)59-38(23-41(53)67)48(73)60-39(24-42(54)68)49(74)62-44;1-3-26(2)40-46(67)58-25-30(59-24-29(56-57-59)17-16-27-11-5-4-6-12-27)20-37(58)45(66)54-35(19-28-23-51-33-14-8-7-13-31(28)33)43(64)52-34(41(49)62)15-9-10-18-50-39(61)21-32(47)42(63)53-36(22-38(48)60)44(65)55-40;1-3-25(2)39-45(66)57-24-29(58-23-28(55-56-58)16-15-26-10-5-4-6-11-26)19-36(57)44(65)53-34(18-27-22-50-32-13-8-7-12-30(27)32)42(63)51-33(40(48)61)14-9-17-49-38(60)20-31(46)41(62)52-35(21-37(47)59)43(64)54-39;1-3-25(2)39-45(66)57-24-29(58-23-28(55-56-58)14-13-26-9-5-4-6-10-26)20-36(57)44(65)53-34(19-27-22-50-32-12-8-7-11-30(27)32)42(63)51-33(40(48)61)17-18-49-38(60)16-15-31(46)41(62)52-35(21-37(47)59)43(64)54-39/h7-11,14-17,29-30,32-33,35,38,40,42-45,50,60H,5-6,12-13,18-28,31,57H2,1-4H3,(H2,56,70)(H2,58,72)(H,59,71)(H,61,74)(H,62,73)(H,63,75);4-8,11-14,25-26,28,32,34,36-40,44,57H,3,9-10,15-24,27,52H2,1-2H3,(H2,53,67)(H2,54,68)(H2,55,70)(H,56,69)(H,58,72)(H,59,71)(H,60,73)(H,61,75)(H,62,74);4-8,11-14,23-24,26,30,32,34-37,40,51H,3,9-10,15-22,25,47H2,1-2H3,(H2,48,60)(H2,49,62)(H,50,61)(H,52,64)(H,53,63)(H,54,66)(H,55,65);4-8,10-13,22-23,25,29,31,33-36,39,50H,3,9,14-21,24,46H2,1-2H3,(H2,47,59)(H2,48,61)(H,49,60)(H,51,63)(H,52,62)(H,53,65)(H,54,64);4-12,22-23,25,29,31,33-36,39,50H,3,13-21,24,46H2,1-2H3,(H2,47,59)(H2,48,61)(H,49,60)(H,51,63)(H,52,62)(H,53,65)(H,54,64)/t32-,33-,35+,38-,40-,42-,43-,44-,45-,50-;28-,32-,34-,36-,37-,38-,39-,40-,44-;26-,30-,32-,34-,35-,36-,37-,40-;2*25-,29-,31-,33-,34-,35-,36-,39-/m00000/s1
InChIKeyHEUXHVGYMDTVHU-GVCCDWTQSA-N
MW4845.67 g/mol
LogP-2.46
Rot. Bonds62

About (3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,12,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,12S,21S,24S,27S,29S)-12-amino-6,9-bis(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-24-(1H-indol-3-ylmethyl)-2,5,8,11,15,23,26-heptaoxo-29-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-21-carboxamide;(3S,6S,9R,18S,21S,24S,26S)-9-[(3S,4S)-3-amino-4-methyl-2-oxohexyl]-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,7,13,19,22-pentazabicyclo[22.3.0]heptacosane-18-carboxamide

(3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,12,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,12S,21S,24S,27S,29S)-12-amino-6,9-bis(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-24-(1H-indol-3-ylmethyl)-2,5,8,11,15,23,26-heptaoxo-29-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-21-carboxamide;(3S,6S,9R,18S,21S,24S,26S)-9-[(3S,4S)-3-amino-4-methyl-2-oxohexyl]-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,7,13,19,22-pentazabicyclo[22.3.0]heptacosane-18-carboxamide (PubChem CID 158458070) has the molecular formula C242H324N66O43 and a molecular weight of 4845.67 g/mol. Its IUPAC name is (3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,12,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,12S,21S,24S,27S,29S)-12-amino-6,9-bis(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-24-(1H-indol-3-ylmethyl)-2,5,8,11,15,23,26-heptaoxo-29-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-21-carboxamide;(3S,6S,9R,18S,21S,24S,26S)-9-[(3S,4S)-3-amino-4-methyl-2-oxohexyl]-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,7,13,19,22-pentazabicyclo[22.3.0]heptacosane-18-carboxamide.

Molecular Properties

Compound Name(3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,12,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,12S,21S,24S,27S,29S)-12-amino-6,9-bis(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-24-(1H-indol-3-ylmethyl)-2,5,8,11,15,23,26-heptaoxo-29-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-21-carboxamide;(3S,6S,9R,18S,21S,24S,26S)-9-[(3S,4S)-3-amino-4-methyl-2-oxohexyl]-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,7,13,19,22-pentazabicyclo[22.3.0]heptacosane-18-carboxamide
PubChem CID158458070
Molecular FormulaC242H324N66O43
Molecular Weight4845.67 g/mol
Exact Mass4842.52
IUPAC Name(3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,12,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,12S,21S,24S,27S,29S)-12-amino-6,9-bis(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-24-(1H-indol-3-ylmethyl)-2,5,8,11,15,23,26-heptaoxo-29-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-21-carboxamide;(3S,6S,9R,18S,21S,24S,26S)-9-[(3S,4S)-3-amino-4-methyl-2-oxohexyl]-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,7,13,19,22-pentazabicyclo[22.3.0]heptacosane-18-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@H](n3cc(CCc4ccccc4)nn3)CN2C1=O.CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(=O)NCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@H](n3cc(CCc4ccccc4)nn3)CN2C1=O.CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(=O)NCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@H](n3cc(CCc4ccccc4)nn3)CN2C1=O.CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@H](n3cc(CCc4ccccc4)nn3)CN2C1=O.CC[C@H](C)[C@H](N)C(=O)C[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@H](n3cc(CCc4ccccc4)nn3)CN2C(=O)[C@H]([C@@H](C)CC)CC(=O)[C@H](CC(N)=O)NC1=O
InChIInChI=1S/C55H76N12O9.C51H69N15O10.C46H61N13O8.2C45H59N13O8/c1-5-32(3)40-27-46(68)43(28-48(56)70)62-52(73)35(25-47(69)50(57)33(4)6-2)20-22-49(71)59-23-13-12-18-42(51(58)72)61-53(74)44(24-36-29-60-41-17-11-10-16-39(36)41)63-54(75)45-26-38(31-66(45)55(40)76)67-30-37(64-65-67)21-19-34-14-8-7-9-15-34;1-3-28(2)44-51(76)65-27-32(66-26-31(63-64-66)17-16-29-11-5-4-6-12-29)22-40(65)50(75)61-37(21-30-25-57-35-14-8-7-13-33(30)35)47(72)58-36(45(55)70)15-9-10-20-56-43(69)19-18-34(52)46(71)59-38(23-41(53)67)48(73)60-39(24-42(54)68)49(74)62-44;1-3-26(2)40-46(67)58-25-30(59-24-29(56-57-59)17-16-27-11-5-4-6-12-27)20-37(58)45(66)54-35(19-28-23-51-33-14-8-7-13-31(28)33)43(64)52-34(41(49)62)15-9-10-18-50-39(61)21-32(47)42(63)53-36(22-38(48)60)44(65)55-40;1-3-25(2)39-45(66)57-24-29(58-23-28(55-56-58)16-15-26-10-5-4-6-11-26)19-36(57)44(65)53-34(18-27-22-50-32-13-8-7-12-30(27)32)42(63)51-33(40(48)61)14-9-17-49-38(60)20-31(46)41(62)52-35(21-37(47)59)43(64)54-39;1-3-25(2)39-45(66)57-24-29(58-23-28(55-56-58)14-13-26-9-5-4-6-10-26)20-36(57)44(65)53-34(19-27-22-50-32-12-8-7-11-30(27)32)42(63)51-33(40(48)61)17-18-49-38(60)16-15-31(46)41(62)52-35(21-37(47)59)43(64)54-39/h7-11,14-17,29-30,32-33,35,38,40,42-45,50,60H,5-6,12-13,18-28,31,57H2,1-4H3,(H2,56,70)(H2,58,72)(H,59,71)(H,61,74)(H,62,73)(H,63,75);4-8,11-14,25-26,28,32,34,36-40,44,57H,3,9-10,15-24,27,52H2,1-2H3,(H2,53,67)(H2,54,68)(H2,55,70)(H,56,69)(H,58,72)(H,59,71)(H,60,73)(H,61,75)(H,62,74);4-8,11-14,23-24,26,30,32,34-37,40,51H,3,9-10,15-22,25,47H2,1-2H3,(H2,48,60)(H2,49,62)(H,50,61)(H,52,64)(H,53,63)(H,54,66)(H,55,65);4-8,10-13,22-23,25,29,31,33-36,39,50H,3,9,14-21,24,46H2,1-2H3,(H2,47,59)(H2,48,61)(H,49,60)(H,51,63)(H,52,62)(H,53,65)(H,54,64);4-12,22-23,25,29,31,33-36,39,50H,3,13-21,24,46H2,1-2H3,(H2,47,59)(H2,48,61)(H,49,60)(H,51,63)(H,52,62)(H,53,65)(H,54,64)/t32-,33-,35+,38-,40-,42-,43-,44-,45-,50-;28-,32-,34-,36-,37-,38-,39-,40-,44-;26-,30-,32-,34-,35-,36-,37-,40-;2*25-,29-,31-,33-,34-,35-,36-,39-/m00000/s1
InChIKeyHEUXHVGYMDTVHU-GVCCDWTQSA-N
XLogP-2.46
TPSA1699.78 Ų
H-Bond Donors46
H-Bond Acceptors63
Rotatable Bonds62
Heavy Atoms351
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004845.67
LogP ≤ 5-2.46
H-Bond Donors ≤ 546
H-Bond Acceptors ≤ 1063

Analyze (3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,12,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,12S,21S,24S,27S,29S)-12-amino-6,9-bis(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-24-(1H-indol-3-ylmethyl)-2,5,8,11,15,23,26-heptaoxo-29-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-21-carboxamide;(3S,6S,9R,18S,21S,24S,26S)-9-[(3S,4S)-3-amino-4-methyl-2-oxohexyl]-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,7,13,19,22-pentazabicyclo[22.3.0]heptacosane-18-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,12,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,12S,21S,24S,27S,29S)-12-amino-6,9-bis(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-24-(1H-indol-3-ylmethyl)-2,5,8,11,15,23,26-heptaoxo-29-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-21-carboxamide;(3S,6S,9R,18S,21S,24S,26S)-9-[(3S,4S)-3-amino-4-methyl-2-oxohexyl]-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,7,13,19,22-pentazabicyclo[22.3.0]heptacosane-18-carboxamide?
The IUPAC name of (3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,12,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,12S,21S,24S,27S,29S)-12-amino-6,9-bis(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-24-(1H-indol-3-ylmethyl)-2,5,8,11,15,23,26-heptaoxo-29-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-21-carboxamide;(3S,6S,9R,18S,21S,24S,26S)-9-[(3S,4S)-3-amino-4-methyl-2-oxohexyl]-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,7,13,19,22-pentazabicyclo[22.3.0]heptacosane-18-carboxamide (CID 158458070) is (3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,12,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,12S,21S,24S,27S,29S)-12-amino-6,9-bis(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-24-(1H-indol-3-ylmethyl)-2,5,8,11,15,23,26-heptaoxo-29-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-21-carboxamide;(3S,6S,9R,18S,21S,24S,26S)-9-[(3S,4S)-3-amino-4-methyl-2-oxohexyl]-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,7,13,19,22-pentazabicyclo[22.3.0]heptacosane-18-carboxamide.
What is the SMILES notation for (3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,12,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,12S,21S,24S,27S,29S)-12-amino-6,9-bis(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-24-(1H-indol-3-ylmethyl)-2,5,8,11,15,23,26-heptaoxo-29-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-21-carboxamide;(3S,6S,9R,18S,21S,24S,26S)-9-[(3S,4S)-3-amino-4-methyl-2-oxohexyl]-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,7,13,19,22-pentazabicyclo[22.3.0]heptacosane-18-carboxamide?
The canonical SMILES for (3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,12,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,12S,21S,24S,27S,29S)-12-amino-6,9-bis(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-24-(1H-indol-3-ylmethyl)-2,5,8,11,15,23,26-heptaoxo-29-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-21-carboxamide;(3S,6S,9R,18S,21S,24S,26S)-9-[(3S,4S)-3-amino-4-methyl-2-oxohexyl]-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,7,13,19,22-pentazabicyclo[22.3.0]heptacosane-18-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@H](n3cc(CCc4ccccc4)nn3)CN2C1=O.CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(=O)NCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@H](n3cc(CCc4ccccc4)nn3)CN2C1=O.CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(=O)NCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@H](n3cc(CCc4ccccc4)nn3)CN2C1=O.CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@H](n3cc(CCc4ccccc4)nn3)CN2C1=O.CC[C@H](C)[C@H](N)C(=O)C[C@H]1CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@H](n3cc(CCc4ccccc4)nn3)CN2C(=O)[C@H]([C@@H](C)CC)CC(=O)[C@H](CC(N)=O)NC1=O.
What is the InChIKey of (3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,12,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,12S,21S,24S,27S,29S)-12-amino-6,9-bis(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-24-(1H-indol-3-ylmethyl)-2,5,8,11,15,23,26-heptaoxo-29-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-21-carboxamide;(3S,6S,9R,18S,21S,24S,26S)-9-[(3S,4S)-3-amino-4-methyl-2-oxohexyl]-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,7,13,19,22-pentazabicyclo[22.3.0]heptacosane-18-carboxamide?
The InChIKey is HEUXHVGYMDTVHU-GVCCDWTQSA-N. The full InChI is InChI=1S/C55H76N12O9.C51H69N15O10.C46H61N13O8.2C45H59N13O8/c1-5-32(3)40-27-46(68)43(28-48(56)70)62-52(73)35(25-47(69)50(57)33(4)6-2)20-22-49(71)59-23-13-12-18-42(51(58)72)61-53(74)44(24-36-29-60-41-17-11-10-16-39(36)41)63-54(75)45-26-38(31-66(45)55(40)76)67-30-37(64-65-67)21-19-34-14-8-7-9-15-34;1-3-28(2)44-51(76)65-27-32(66-26-31(63-64-66)17-16-29-11-5-4-6-12-29)22-40(65)50(75)61-37(21-30-25-57-35-14-8-7-13-33(30)35)47(72)58-36(45(55)70)15-9-10-20-56-43(69)19-18-34(52)46(71)59-38(23-41(53)67)48(73)60-39(24-42(54)68)49(74)62-44;1-3-26(2)40-46(67)58-25-30(59-24-29(56-57-59)17-16-27-11-5-4-6-12-27)20-37(58)45(66)54-35(19-28-23-51-33-14-8-7-13-31(28)33)43(64)52-34(41(49)62)15-9-10-18-50-39(61)21-32(47)42(63)53-36(22-38(48)60)44(65)55-40;1-3-25(2)39-45(66)57-24-29(58-23-28(55-56-58)16-15-26-10-5-4-6-11-26)19-36(57)44(65)53-34(18-27-22-50-32-13-8-7-12-30(27)32)42(63)51-33(40(48)61)14-9-17-49-38(60)20-31(46)41(62)52-35(21-37(47)59)43(64)54-39;1-3-25(2)39-45(66)57-24-29(58-23-28(55-56-58)14-13-26-9-5-4-6-10-26)20-36(57)44(65)53-34(19-27-22-50-32-12-8-7-11-30(27)32)42(63)51-33(40(48)61)17-18-49-38(60)16-15-31(46)41(62)52-35(21-37(47)59)43(64)54-39/h7-11,14-17,29-30,32-33,35,38,40,42-45,50,60H,5-6,12-13,18-28,31,57H2,1-4H3,(H2,56,70)(H2,58,72)(H,59,71)(H,61,74)(H,62,73)(H,63,75);4-8,11-14,25-26,28,32,34,36-40,44,57H,3,9-10,15-24,27,52H2,1-2H3,(H2,53,67)(H2,54,68)(H2,55,70)(H,56,69)(H,58,72)(H,59,71)(H,60,73)(H,61,75)(H,62,74);4-8,11-14,23-24,26,30,32,34-37,40,51H,3,9-10,15-22,25,47H2,1-2H3,(H2,48,60)(H2,49,62)(H,50,61)(H,52,64)(H,53,63)(H,54,66)(H,55,65);4-8,10-13,22-23,25,29,31,33-36,39,50H,3,9,14-21,24,46H2,1-2H3,(H2,47,59)(H2,48,61)(H,49,60)(H,51,63)(H,52,62)(H,53,65)(H,54,64);4-12,22-23,25,29,31,33-36,39,50H,3,13-21,24,46H2,1-2H3,(H2,47,59)(H2,48,61)(H,49,60)(H,51,63)(H,52,62)(H,53,65)(H,54,64)/t32-,33-,35+,38-,40-,42-,43-,44-,45-,50-;28-,32-,34-,36-,37-,38-,39-,40-,44-;26-,30-,32-,34-,35-,36-,37-,40-;2*25-,29-,31-,33-,34-,35-,36-,39-/m00000/s1.
What are the key properties of (3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,12,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,12S,21S,24S,27S,29S)-12-amino-6,9-bis(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-24-(1H-indol-3-ylmethyl)-2,5,8,11,15,23,26-heptaoxo-29-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-21-carboxamide;(3S,6S,9R,18S,21S,24S,26S)-9-[(3S,4S)-3-amino-4-methyl-2-oxohexyl]-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,7,13,19,22-pentazabicyclo[22.3.0]heptacosane-18-carboxamide?
(3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,12,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,12S,21S,24S,27S,29S)-12-amino-6,9-bis(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-24-(1H-indol-3-ylmethyl)-2,5,8,11,15,23,26-heptaoxo-29-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-21-carboxamide;(3S,6S,9R,18S,21S,24S,26S)-9-[(3S,4S)-3-amino-4-methyl-2-oxohexyl]-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,7,13,19,22-pentazabicyclo[22.3.0]heptacosane-18-carboxamide has a molecular weight of 4845.67 g/mol, XLogP of -2.46, 62 rotatable bonds, 46 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,12,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,13,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide;(3S,6S,9S,12S,21S,24S,27S,29S)-12-amino-6,9-bis(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-24-(1H-indol-3-ylmethyl)-2,5,8,11,15,23,26-heptaoxo-29-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-21-carboxamide;(3S,6S,9R,18S,21S,24S,26S)-9-[(3S,4S)-3-amino-4-methyl-2-oxohexyl]-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-21-(1H-indol-3-ylmethyl)-2,5,8,12,20,23-hexaoxo-26-[4-(2-phenylethyl)triazol-1-yl]-1,7,13,19,22-pentazabicyclo[22.3.0]heptacosane-18-carboxamide is sourced from PubChem (CID 158458070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).