(2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-10-methyl-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-(hydroxymethyl)-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide

C161H295N39O39 — CID 161259412

IUPAC(2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-10-methyl-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-(hydroxymethyl)-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide
SMILESCC(C)CCCCCC(=O)C[C@@H](CCN)C(=O)N[C@@H](CO)C(=O)C[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)CC(=O)[C@H](CCN)NC1=O.CCCCCCCC(=O)C[C@@H](CCN)C(=O)N[C@@H](CO)C(=O)C[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CCC)NC(=O)[C@@H](CC(C)C)CC(=O)[C@H](CCN)NC1=O.CCCCCCCC(=O)C[C@@H](CCN)C(=O)N[C@H](C(=O)C[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H](CO)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CCC)NC(=O)[C@@H](CC(C)C)CC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
InChIInChI=1S/C55H101N13O13.2C53H97N13O13/c1-31(2)11-9-8-10-12-38(71)27-35(13-19-56)48(74)67-44(30-69)46(73)28-36(14-20-57)49(75)63-42-18-24-61-55(81)47(34(7)70)68-53(79)41(17-23-60)64-51(77)40(16-22-59)65-54(80)43(26-33(5)6)66-50(76)37(25-32(3)4)29-45(72)39(15-21-58)62-52(42)78;1-6-8-9-10-11-13-36(69)27-33(14-20-54)47(73)66-45(32(5)68)44(71)28-34(15-21-55)46(72)62-41-19-25-59-49(75)42(30-67)65-52(78)40(18-24-58)64-51(77)39(17-23-57)63-50(76)38(12-7-2)61-48(74)35(26-31(3)4)29-43(70)37(16-22-56)60-53(41)79;1-6-8-9-10-11-13-36(69)27-33(14-20-54)46(72)65-42(30-67)44(71)28-34(15-21-55)47(73)62-41-19-25-59-53(79)45(32(5)68)66-52(78)40(18-24-58)64-50(76)39(17-23-57)63-49(75)38(12-7-2)61-48(74)35(26-31(3)4)29-43(70)37(16-22-56)60-51(41)77/h31-37,39-44,47,69-70H,8-30,56-60H2,1-7H3,(H,61,81)(H,62,78)(H,63,75)(H,64,77)(H,65,80)(H,66,76)(H,67,74)(H,68,79);31-35,37-42,45,67-68H,6-30,54-58H2,1-5H3,(H,59,75)(H,60,79)(H,61,74)(H,62,72)(H,63,76)(H,64,77)(H,65,78)(H,66,73);31-35,37-42,45,67-68H,6-30,54-58H2,1-5H3,(H,59,79)(H,60,77)(H,61,74)(H,62,73)(H,63,75)(H,64,76)(H,65,72)(H,66,78)/t34-,35-,36-,37+,39+,40+,41+,42+,43+,44+,47+;2*32-,33-,34-,35+,37+,38+,39+,40+,41+,42+,45+/m111/s1
InChIKeyVCIXNOZJCUGWKU-JUXCZKOJSA-N
MW3401.36 g/mol
LogP-8.66
Rot. Bonds93

About (2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-10-methyl-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-(hydroxymethyl)-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide

(2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-10-methyl-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-(hydroxymethyl)-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide (PubChem CID 161259412) has the molecular formula C161H295N39O39 and a molecular weight of 3401.36 g/mol. Its IUPAC name is (2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-10-methyl-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-(hydroxymethyl)-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide.

Molecular Properties

Compound Name(2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-10-methyl-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-(hydroxymethyl)-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide
PubChem CID161259412
Molecular FormulaC161H295N39O39
Molecular Weight3401.36 g/mol
Exact Mass3399.23
IUPAC Name(2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-10-methyl-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-(hydroxymethyl)-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide
SMILESCC(C)CCCCCC(=O)C[C@@H](CCN)C(=O)N[C@@H](CO)C(=O)C[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)CC(=O)[C@H](CCN)NC1=O.CCCCCCCC(=O)C[C@@H](CCN)C(=O)N[C@@H](CO)C(=O)C[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CCC)NC(=O)[C@@H](CC(C)C)CC(=O)[C@H](CCN)NC1=O.CCCCCCCC(=O)C[C@@H](CCN)C(=O)N[C@H](C(=O)C[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H](CO)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CCC)NC(=O)[C@@H](CC(C)C)CC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
InChIInChI=1S/C55H101N13O13.2C53H97N13O13/c1-31(2)11-9-8-10-12-38(71)27-35(13-19-56)48(74)67-44(30-69)46(73)28-36(14-20-57)49(75)63-42-18-24-61-55(81)47(34(7)70)68-53(79)41(17-23-60)64-51(77)40(16-22-59)65-54(80)43(26-33(5)6)66-50(76)37(25-32(3)4)29-45(72)39(15-21-58)62-52(42)78;1-6-8-9-10-11-13-36(69)27-33(14-20-54)47(73)66-45(32(5)68)44(71)28-34(15-21-55)46(72)62-41-19-25-59-49(75)42(30-67)65-52(78)40(18-24-58)64-51(77)39(17-23-57)63-50(76)38(12-7-2)61-48(74)35(26-31(3)4)29-43(70)37(16-22-56)60-53(41)79;1-6-8-9-10-11-13-36(69)27-33(14-20-54)46(72)65-42(30-67)44(71)28-34(15-21-55)47(73)62-41-19-25-59-53(79)45(32(5)68)66-52(78)40(18-24-58)64-50(76)39(17-23-57)63-49(75)38(12-7-2)61-48(74)35(26-31(3)4)29-43(70)37(16-22-56)60-51(41)77/h31-37,39-44,47,69-70H,8-30,56-60H2,1-7H3,(H,61,81)(H,62,78)(H,63,75)(H,64,77)(H,65,80)(H,66,76)(H,67,74)(H,68,79);31-35,37-42,45,67-68H,6-30,54-58H2,1-5H3,(H,59,75)(H,60,79)(H,61,74)(H,62,72)(H,63,76)(H,64,77)(H,65,78)(H,66,73);31-35,37-42,45,67-68H,6-30,54-58H2,1-5H3,(H,59,79)(H,60,77)(H,61,74)(H,62,73)(H,63,75)(H,64,76)(H,65,72)(H,66,78)/t34-,35-,36-,37+,39+,40+,41+,42+,43+,44+,47+;2*32-,33-,34-,35+,37+,38+,39+,40+,41+,42+,45+/m111/s1
InChIKeyVCIXNOZJCUGWKU-JUXCZKOJSA-N
XLogP-8.66
TPSA1363.71 Ų
H-Bond Donors45
H-Bond Acceptors54
Rotatable Bonds93
Heavy Atoms239
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003401.36
LogP ≤ 5-8.66
H-Bond Donors ≤ 545
H-Bond Acceptors ≤ 1054

Analyze (2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-10-methyl-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-(hydroxymethyl)-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide with MolForge

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Related Compounds

(2R)-N-[(2R,3S,6R)-8-amino-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8-bis(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-19-(hydroxymethyl)-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]-2-hydroxy-4-oxooctan-3-yl]-2-(2-aminoethyl)-4-oxoundecanamide
CID 159319930
(2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-4-oxododecanamide
CID 160721526
(2R)-2-(2-aminoethyl)-N-[(2R,3S,6S)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2,16-bis[(1R)-1-hydroxyethyl]-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-9-methyl-4-oxodecanamide;(2R)-2-(2-aminoethyl)-N-[(2R,3S,6S)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2,16-bis[(1R)-1-hydroxyethyl]-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-4-oxodecanamide;(2R)-2-(2-aminoethyl)-N-[(2R,3S,6S)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2,16-bis[(1R)-1-hydroxyethyl]-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide
CID 161497846
(2R)-2-(2-aminoethyl)-N-[(2R,3S,6S)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2,16-bis[(1R)-1-hydroxyethyl]-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide
CID 161497848
(2R,9S)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-22-[(3-chlorophenyl)methyl]-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-9-methyl-4-oxoundecanamide
CID 162258289
(2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,7S,10S,13S,16S,19S,22R)-10,19,22-tris(2-aminoethyl)-13-benzyl-2-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-3,8,11,14,17,20,23-heptaoxo-1,4,9,15,18-pentazacyclotricos-7-yl]carbamoyl]octan-3-yl]-9-methoxy-4-oxononanamide
CID 159967532
N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide
CID 146181150
N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-12-propyl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide
CID 146181123
(2S)-2-(2-aminoethyl)-N-[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3R,11R,14S,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1S)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,15,18-pentazacyclotricos-6-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-9-methyl-4-oxodecanamide
CID 157091744
N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide
CID 146204387
N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide
CID 56640777
N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-(hydroxymethyl)-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-7-methyloctanamide
CID 146183744

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-10-methyl-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-(hydroxymethyl)-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide?
The IUPAC name of (2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-10-methyl-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-(hydroxymethyl)-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide (CID 161259412) is (2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-10-methyl-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-(hydroxymethyl)-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide.
What is the SMILES notation for (2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-10-methyl-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-(hydroxymethyl)-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide?
The canonical SMILES for (2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-10-methyl-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-(hydroxymethyl)-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide is CC(C)CCCCCC(=O)C[C@@H](CCN)C(=O)N[C@@H](CO)C(=O)C[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)CC(=O)[C@H](CCN)NC1=O.CCCCCCCC(=O)C[C@@H](CCN)C(=O)N[C@@H](CO)C(=O)C[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CCC)NC(=O)[C@@H](CC(C)C)CC(=O)[C@H](CCN)NC1=O.CCCCCCCC(=O)C[C@@H](CCN)C(=O)N[C@H](C(=O)C[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H](CO)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CCC)NC(=O)[C@@H](CC(C)C)CC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.
What is the InChIKey of (2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-10-methyl-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-(hydroxymethyl)-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide?
The InChIKey is VCIXNOZJCUGWKU-JUXCZKOJSA-N. The full InChI is InChI=1S/C55H101N13O13.2C53H97N13O13/c1-31(2)11-9-8-10-12-38(71)27-35(13-19-56)48(74)67-44(30-69)46(73)28-36(14-20-57)49(75)63-42-18-24-61-55(81)47(34(7)70)68-53(79)41(17-23-60)64-51(77)40(16-22-59)65-54(80)43(26-33(5)6)66-50(76)37(25-32(3)4)29-45(72)39(15-21-58)62-52(42)78;1-6-8-9-10-11-13-36(69)27-33(14-20-54)47(73)66-45(32(5)68)44(71)28-34(15-21-55)46(72)62-41-19-25-59-49(75)42(30-67)65-52(78)40(18-24-58)64-51(77)39(17-23-57)63-50(76)38(12-7-2)61-48(74)35(26-31(3)4)29-43(70)37(16-22-56)60-53(41)79;1-6-8-9-10-11-13-36(69)27-33(14-20-54)46(72)65-42(30-67)44(71)28-34(15-21-55)47(73)62-41-19-25-59-53(79)45(32(5)68)66-52(78)40(18-24-58)64-50(76)39(17-23-57)63-49(75)38(12-7-2)61-48(74)35(26-31(3)4)29-43(70)37(16-22-56)60-51(41)77/h31-37,39-44,47,69-70H,8-30,56-60H2,1-7H3,(H,61,81)(H,62,78)(H,63,75)(H,64,77)(H,65,80)(H,66,76)(H,67,74)(H,68,79);31-35,37-42,45,67-68H,6-30,54-58H2,1-5H3,(H,59,75)(H,60,79)(H,61,74)(H,62,72)(H,63,76)(H,64,77)(H,65,78)(H,66,73);31-35,37-42,45,67-68H,6-30,54-58H2,1-5H3,(H,59,79)(H,60,77)(H,61,74)(H,62,73)(H,63,75)(H,64,76)(H,65,72)(H,66,78)/t34-,35-,36-,37+,39+,40+,41+,42+,43+,44+,47+;2*32-,33-,34-,35+,37+,38+,39+,40+,41+,42+,45+/m111/s1.
What are the key properties of (2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-10-methyl-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-(hydroxymethyl)-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide?
(2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-10-methyl-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-(hydroxymethyl)-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide has a molecular weight of 3401.36 g/mol, XLogP of -8.66, 93 rotatable bonds, 45 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-2,22-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-10-methyl-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2S,5R)-7-amino-1-hydroxy-3-oxo-5-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-[(1R)-1-hydroxyethyl]-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]heptan-2-yl]-4-oxoundecanamide;(2R)-2-(2-aminoethyl)-N-[(2R,3S,6R)-8-amino-2-hydroxy-4-oxo-6-[[(2S,5S,8S,11S,16S,19S,22S)-5,8,19-tris(2-aminoethyl)-11-(hydroxymethyl)-22-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-2-propyl-1,4,7,10,13,18-hexazacyclotricos-16-yl]carbamoyl]octan-3-yl]-4-oxoundecanamide is sourced from PubChem (CID 161259412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).