(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

C170H286N36O42 — CID 161497846

IUPAC(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
SMILESCC(C)CCCCC(=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]([C@@H](C)O)NC(=O)[C@H](CCN)CC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.CCCCCCC(=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]([C@@H](C)O)NC(=O)[C@H](CCN)CC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC1=O)[C@@H](C)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]([C@@H](C)O)NC(=O)[C@H](CCN)CC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
InChIInChI=1S/2C57H96N12O14.C56H94N12O14/c1-32(2)11-9-10-14-41(73)28-37(15-21-58)52(78)67-48(33(3)70)47(76)30-39(17-23-60)51(77)66-44-20-26-63-56(82)49(34(4)71)68-53(79)38(16-22-59)29-45(74)43(19-25-62)65-57(83)50(35(5)72)69-54(80)40(27-36-12-7-6-8-13-36)31-46(75)42(18-24-61)64-55(44)81;1-5-6-7-8-12-15-41(73)29-37(16-22-58)52(78)67-48(33(2)70)47(76)31-39(18-24-60)51(77)66-44-21-27-63-56(82)49(34(3)71)68-53(79)38(17-23-59)30-45(74)43(20-26-62)65-57(83)50(35(4)72)69-54(80)40(28-36-13-10-9-11-14-36)32-46(75)42(19-25-61)64-55(44)81;1-5-6-7-11-14-40(72)28-36(15-21-57)51(77)66-47(32(2)69)46(75)30-38(17-23-59)50(76)65-43-20-26-62-55(81)48(33(3)70)67-52(78)37(16-22-58)29-44(73)42(19-25-61)64-56(82)49(34(4)71)68-53(79)39(27-35-12-9-8-10-13-35)31-45(74)41(18-24-60)63-54(43)80/h6-8,12-13,32-35,37-40,42-44,48-50,70-72H,9-11,14-31,58-62H2,1-5H3,(H,63,82)(H,64,81)(H,65,83)(H,66,77)(H,67,78)(H,68,79)(H,69,80);9-11,13-14,33-35,37-40,42-44,48-50,70-72H,5-8,12,15-32,58-62H2,1-4H3,(H,63,82)(H,64,81)(H,65,83)(H,66,77)(H,67,78)(H,68,79)(H,69,80);8-10,12-13,32-34,36-39,41-43,47-49,69-71H,5-7,11,14-31,57-61H2,1-4H3,(H,62,81)(H,63,80)(H,64,82)(H,65,76)(H,66,77)(H,67,78)(H,68,79)/t2*33-,34-,35-,37-,38-,39+,40+,42+,43+,44+,48+,49+,50+;32-,33-,34-,36-,37-,38+,39+,41+,42+,43+,47+,48+,49+/m111/s1
InChIKeyWGLGIZHOTLRSME-ZSFKJGQNSA-N
MW3506.37 g/mol
LogP-8.92
Rot. Bonds88

About (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

(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 (PubChem CID 161497846) has the molecular formula C170H286N36O42 and a molecular weight of 3506.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161497846
Molecular FormulaC170H286N36O42
Molecular Weight3506.37 g/mol
Exact Mass3504.14
IUPAC Name(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
SMILESCC(C)CCCCC(=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]([C@@H](C)O)NC(=O)[C@H](CCN)CC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.CCCCCCC(=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]([C@@H](C)O)NC(=O)[C@H](CCN)CC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC1=O)[C@@H](C)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]([C@@H](C)O)NC(=O)[C@H](CCN)CC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
InChIInChI=1S/2C57H96N12O14.C56H94N12O14/c1-32(2)11-9-10-14-41(73)28-37(15-21-58)52(78)67-48(33(3)70)47(76)30-39(17-23-60)51(77)66-44-20-26-63-56(82)49(34(4)71)68-53(79)38(16-22-59)29-45(74)43(19-25-62)65-57(83)50(35(5)72)69-54(80)40(27-36-12-7-6-8-13-36)31-46(75)42(18-24-61)64-55(44)81;1-5-6-7-8-12-15-41(73)29-37(16-22-58)52(78)67-48(33(2)70)47(76)31-39(18-24-60)51(77)66-44-21-27-63-56(82)49(34(3)71)68-53(79)38(17-23-59)30-45(74)43(20-26-62)65-57(83)50(35(4)72)69-54(80)40(28-36-13-10-9-11-14-36)32-46(75)42(19-25-61)64-55(44)81;1-5-6-7-11-14-40(72)28-36(15-21-57)51(77)66-47(32(2)69)46(75)30-38(17-23-59)50(76)65-43-20-26-62-55(81)48(33(3)70)67-52(78)37(16-22-58)29-44(73)42(19-25-61)64-56(82)49(34(4)71)68-53(79)39(27-35-12-9-8-10-13-35)31-45(74)41(18-24-60)63-54(43)80/h6-8,12-13,32-35,37-40,42-44,48-50,70-72H,9-11,14-31,58-62H2,1-5H3,(H,63,82)(H,64,81)(H,65,83)(H,66,77)(H,67,78)(H,68,79)(H,69,80);9-11,13-14,33-35,37-40,42-44,48-50,70-72H,5-8,12,15-32,58-62H2,1-4H3,(H,63,82)(H,64,81)(H,65,83)(H,66,77)(H,67,78)(H,68,79)(H,69,80);8-10,12-13,32-34,36-39,41-43,47-49,69-71H,5-7,11,14-31,57-61H2,1-4H3,(H,62,81)(H,63,80)(H,64,82)(H,65,76)(H,66,77)(H,67,78)(H,68,79)/t2*33-,34-,35-,37-,38-,39+,40+,42+,43+,44+,48+,49+,50+;32-,33-,34-,36-,37-,38+,39+,41+,42+,43+,47+,48+,49+/m111/s1
InChIKeyWGLGIZHOTLRSME-ZSFKJGQNSA-N
XLogP-8.92
TPSA1388.31 Ų
H-Bond Donors45
H-Bond Acceptors57
Rotatable Bonds88
Heavy Atoms248
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003506.37
LogP ≤ 5-8.92
H-Bond Donors ≤ 545
H-Bond Acceptors ≤ 1057

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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)-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,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
(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,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-[(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
(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
(2R,5S,6R)-5-amino-2-(2-aminoethyl)-6-hydroxy-4-oxo-N-[(3S,6S,11S,14R,17S,20R,23R)-3,14,17-tris(2-aminoethyl)-23-benzyl-11-[(1R)-1-hydroxyethyl]-20-(2-methylpropyl)-2,5,10,13,16,19,22-heptaoxo-1,4,9,12,18-pentazacyclotricos-6-yl]heptanamide
CID 162104056
N-[(2S)-4-amino-1-[[(2S,3R)-3-hydroxy-1-[[(2R)-3-hydroxy-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]nonanamide
CID 146204396
N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-octyl-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 127031732
N-[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(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-oxohexan-2-yl]decanamide
CID 11622278
N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(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]-6-methylheptanamide
CID 73161992

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CCCCC(=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]([C@@H](C)O)NC(=O)[C@H](CCN)CC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.CCCCCCC(=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]([C@@H](C)O)NC(=O)[C@H](CCN)CC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC1=O)[C@@H](C)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]([C@@H](C)O)NC(=O)[C@H](CCN)CC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.
What is the InChIKey of (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?
The InChIKey is WGLGIZHOTLRSME-ZSFKJGQNSA-N. The full InChI is InChI=1S/2C57H96N12O14.C56H94N12O14/c1-32(2)11-9-10-14-41(73)28-37(15-21-58)52(78)67-48(33(3)70)47(76)30-39(17-23-60)51(77)66-44-20-26-63-56(82)49(34(4)71)68-53(79)38(16-22-59)29-45(74)43(19-25-62)65-57(83)50(35(5)72)69-54(80)40(27-36-12-7-6-8-13-36)31-46(75)42(18-24-61)64-55(44)81;1-5-6-7-8-12-15-41(73)29-37(16-22-58)52(78)67-48(33(2)70)47(76)31-39(18-24-60)51(77)66-44-21-27-63-56(82)49(34(3)71)68-53(79)38(17-23-59)30-45(74)43(20-26-62)65-57(83)50(35(4)72)69-54(80)40(28-36-13-10-9-11-14-36)32-46(75)42(19-25-61)64-55(44)81;1-5-6-7-11-14-40(72)28-36(15-21-57)51(77)66-47(32(2)69)46(75)30-38(17-23-59)50(76)65-43-20-26-62-55(81)48(33(3)70)67-52(78)37(16-22-58)29-44(73)42(19-25-61)64-56(82)49(34(4)71)68-53(79)39(27-35-12-9-8-10-13-35)31-45(74)41(18-24-60)63-54(43)80/h6-8,12-13,32-35,37-40,42-44,48-50,70-72H,9-11,14-31,58-62H2,1-5H3,(H,63,82)(H,64,81)(H,65,83)(H,66,77)(H,67,78)(H,68,79)(H,69,80);9-11,13-14,33-35,37-40,42-44,48-50,70-72H,5-8,12,15-32,58-62H2,1-4H3,(H,63,82)(H,64,81)(H,65,83)(H,66,77)(H,67,78)(H,68,79)(H,69,80);8-10,12-13,32-34,36-39,41-43,47-49,69-71H,5-7,11,14-31,57-61H2,1-4H3,(H,62,81)(H,63,80)(H,64,82)(H,65,76)(H,66,77)(H,67,78)(H,68,79)/t2*33-,34-,35-,37-,38-,39+,40+,42+,43+,44+,48+,49+,50+;32-,33-,34-,36-,37-,38+,39+,41+,42+,43+,47+,48+,49+/m111/s1.
What are the key properties of (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?
(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 has a molecular weight of 3506.37 g/mol, XLogP of -8.92, 88 rotatable bonds, 45 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161497846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).