(2S)-6-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-(1-hydroxyethyl)-4-oxo-6-phenylhexanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-4-(4-aminophenyl)-2-(1-hydroxyethyl)-4-oxobutanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-(3-bromophenyl)-5-hydroxy-2-(1-hydroxyethyl)-4-oxopentanamide

C165H253BrN32O37 — CID 158889476

IUPAC(2S)-6-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-(1-hydroxyethyl)-4-oxo-6-phenylhexanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-4-(4-aminophenyl)-2-(1-hydroxyethyl)-4-oxobutanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-(3-bromophenyl)-5-hydroxy-2-(1-hydroxyethyl)-4-oxopentanamide
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC(=O)[C@@H](CC(=O)[C@H](CCN)NC(=O)[C@@H](CC(=O)C(O)c2cccc(Br)c2)C(C)O)CCNC(=O)[C@H](C(C)O)CC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O.CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC(=O)[C@@H](CC(=O)[C@H](CCN)NC(=O)[C@@H](CC(=O)CC(N)c2ccccc2)C(C)O)CCNC(=O)[C@H](C(C)O)CC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O.CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC(=O)[C@@H](CC(=O)[C@H](CCN)NC(=O)[C@@H](CC(=O)c2ccc(N)cc2)C(C)O)CCNC(=O)[C@H](C(C)O)CC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O
InChIInChI=1S/C56H87N11O12.C55H83BrN10O13.C54H83N11O12/c1-32(2)25-47-56(79)66-46(18-23-60)55(78)65-45(17-22-59)50(73)31-41(34(4)69)53(76)62-24-19-37(51(74)63-43(15-20-57)49(72)28-38(52(75)67-47)26-35-11-7-5-8-12-35)27-48(71)44(16-21-58)64-54(77)40(33(3)68)29-39(70)30-42(61)36-13-9-6-10-14-36;1-30(2)23-44-55(79)65-43(16-21-60)54(78)64-42(15-20-59)47(71)28-38(31(3)67)52(76)61-22-17-35(50(74)62-40(13-18-57)46(70)27-36(51(75)66-44)24-33-9-6-5-7-10-33)26-45(69)41(14-19-58)63-53(77)39(32(4)68)29-48(72)49(73)34-11-8-12-37(56)25-34;1-30(2)24-44-54(77)64-43(17-22-58)53(76)63-42(16-21-57)48(71)29-38(31(3)66)51(74)60-23-18-35(49(72)61-40(14-19-55)47(70)27-36(50(73)65-44)25-33-8-6-5-7-9-33)26-46(69)41(15-20-56)62-52(75)39(32(4)67)28-45(68)34-10-12-37(59)13-11-34/h5-14,32-34,37-38,40-47,68-69H,15-31,57-61H2,1-4H3,(H,62,76)(H,63,74)(H,64,77)(H,65,78)(H,66,79)(H,67,75);5-12,25,30-32,35-36,38-44,49,67-68,73H,13-24,26-29,57-60H2,1-4H3,(H,61,76)(H,62,74)(H,63,77)(H,64,78)(H,65,79)(H,66,75);5-13,30-32,35-36,38-44,66-67H,14-29,55-59H2,1-4H3,(H,60,74)(H,61,72)(H,62,75)(H,63,76)(H,64,77)(H,65,73)/t33?,34?,37-,38+,40+,41+,42?,43+,44+,45+,46+,47+;31?,32?,35-,36+,38+,39+,40+,41+,42+,43+,44+,49?;31?,32?,35-,36+,38+,39+,40+,41+,42+,43+,44+/m111/s1
InChIKeyJEAWCIOIDBHURX-HUZPNMOVSA-N
MW3356.93 g/mol
LogP-3.49
Rot. Bonds69

About (2S)-6-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-(1-hydroxyethyl)-4-oxo-6-phenylhexanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-4-(4-aminophenyl)-2-(1-hydroxyethyl)-4-oxobutanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-(3-bromophenyl)-5-hydroxy-2-(1-hydroxyethyl)-4-oxopentanamide

(2S)-6-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-(1-hydroxyethyl)-4-oxo-6-phenylhexanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-4-(4-aminophenyl)-2-(1-hydroxyethyl)-4-oxobutanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-(3-bromophenyl)-5-hydroxy-2-(1-hydroxyethyl)-4-oxopentanamide (PubChem CID 158889476) has the molecular formula C165H253BrN32O37 and a molecular weight of 3356.93 g/mol. Its IUPAC name is (2S)-6-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-(1-hydroxyethyl)-4-oxo-6-phenylhexanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-4-(4-aminophenyl)-2-(1-hydroxyethyl)-4-oxobutanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-(3-bromophenyl)-5-hydroxy-2-(1-hydroxyethyl)-4-oxopentanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-(1-hydroxyethyl)-4-oxo-6-phenylhexanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-4-(4-aminophenyl)-2-(1-hydroxyethyl)-4-oxobutanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-(3-bromophenyl)-5-hydroxy-2-(1-hydroxyethyl)-4-oxopentanamide
PubChem CID158889476
Molecular FormulaC165H253BrN32O37
Molecular Weight3356.93 g/mol
Exact Mass3353.81
IUPAC Name(2S)-6-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-(1-hydroxyethyl)-4-oxo-6-phenylhexanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-4-(4-aminophenyl)-2-(1-hydroxyethyl)-4-oxobutanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-(3-bromophenyl)-5-hydroxy-2-(1-hydroxyethyl)-4-oxopentanamide
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC(=O)[C@@H](CC(=O)[C@H](CCN)NC(=O)[C@@H](CC(=O)C(O)c2cccc(Br)c2)C(C)O)CCNC(=O)[C@H](C(C)O)CC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O.CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC(=O)[C@@H](CC(=O)[C@H](CCN)NC(=O)[C@@H](CC(=O)CC(N)c2ccccc2)C(C)O)CCNC(=O)[C@H](C(C)O)CC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O.CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC(=O)[C@@H](CC(=O)[C@H](CCN)NC(=O)[C@@H](CC(=O)c2ccc(N)cc2)C(C)O)CCNC(=O)[C@H](C(C)O)CC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O
InChIInChI=1S/C56H87N11O12.C55H83BrN10O13.C54H83N11O12/c1-32(2)25-47-56(79)66-46(18-23-60)55(78)65-45(17-22-59)50(73)31-41(34(4)69)53(76)62-24-19-37(51(74)63-43(15-20-57)49(72)28-38(52(75)67-47)26-35-11-7-5-8-12-35)27-48(71)44(16-21-58)64-54(77)40(33(3)68)29-39(70)30-42(61)36-13-9-6-10-14-36;1-30(2)23-44-55(79)65-43(16-21-60)54(78)64-42(15-20-59)47(71)28-38(31(3)67)52(76)61-22-17-35(50(74)62-40(13-18-57)46(70)27-36(51(75)66-44)24-33-9-6-5-7-10-33)26-45(69)41(14-19-58)63-53(77)39(32(4)68)29-48(72)49(73)34-11-8-12-37(56)25-34;1-30(2)24-44-54(77)64-43(17-22-58)53(76)63-42(16-21-57)48(71)29-38(31(3)66)51(74)60-23-18-35(49(72)61-40(14-19-55)47(70)27-36(50(73)65-44)25-33-8-6-5-7-9-33)26-46(69)41(15-20-56)62-52(75)39(32(4)67)28-45(68)34-10-12-37(59)13-11-34/h5-14,32-34,37-38,40-47,68-69H,15-31,57-61H2,1-4H3,(H,62,76)(H,63,74)(H,64,77)(H,65,78)(H,66,79)(H,67,75);5-12,25,30-32,35-36,38-44,49,67-68,73H,13-24,26-29,57-60H2,1-4H3,(H,61,76)(H,62,74)(H,63,77)(H,64,78)(H,65,79)(H,66,75);5-13,30-32,35-36,38-44,66-67H,14-29,55-59H2,1-4H3,(H,60,74)(H,61,72)(H,62,75)(H,63,76)(H,64,77)(H,65,73)/t33?,34?,37-,38+,40+,41+,42?,43+,44+,45+,46+,47+;31?,32?,35-,36+,38+,39+,40+,41+,42+,43+,44+,49?;31?,32?,35-,36+,38+,39+,40+,41+,42+,43+,44+/m111/s1
InChIKeyJEAWCIOIDBHURX-HUZPNMOVSA-N
XLogP-3.49
TPSA1234.53 Ų
H-Bond Donors39
H-Bond Acceptors51
Rotatable Bonds69
Heavy Atoms235
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003356.93
LogP ≤ 5-3.49
H-Bond Donors ≤ 539
H-Bond Acceptors ≤ 1051

Analyze (2S)-6-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-(1-hydroxyethyl)-4-oxo-6-phenylhexanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-4-(4-aminophenyl)-2-(1-hydroxyethyl)-4-oxobutanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-(3-bromophenyl)-5-hydroxy-2-(1-hydroxyethyl)-4-oxopentanamide with MolForge

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Related Compounds

(2S,5S)-5-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-cyclohexyl-2-(1-hydroxyethyl)-4-oxopentanamide
CID 147907818
(2S,6S)-7-amino-N-[(2S)-1-amino-3-oxo-4-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]butan-2-yl]-6-(3-chlorophenyl)-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide
CID 159165850
(2S,5S)-7-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxo-5-[6-(8-oxononanoylamino)hexanoylamino]heptanamide
CID 158756999
(2S)-4-[(1S,3R)-3-aminocyclopentyl]-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-(1-hydroxyethyl)-4-oxobutanamide
CID 153227287
(2S,5S)-5-amino-N-[(3S)-1-[(3S,6S,9S,12S,15R,20S,23S)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-3,12,23-tripropyl-1,4,7,13,18-pentazacyclotricos-15-yl]-2-oxohexan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxooctanamide
CID 147696206
(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-20-(1-hydroxyethyl)-6,9-bis(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-hydroxy-2-(1-hydroxyethyl)-4-oxoundecanamide
CID 147204109
(2S,3R)-2-amino-N-[(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]-3-hydroxybutanamide
CID 157091743
N-[(3R)-5-amino-2-oxo-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(2-aminoethyl)-22-benzyl-2,11-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]pentan-3-yl]decanamide
CID 157415834
(3R)-N-[(3R)-5-amino-1-[(2S,5S,8S,11S,16R,19S,22S)-19-(4-aminobutyl)-5,8-bis(2-aminoethyl)-22-benzyl-2,11-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]-2-oxopentan-3-yl]-3-hydroxydecanamide
CID 160595542
(2S,5S)-5-(6-acetamidohexanoylamino)-7-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-[(1R)-1-hydroxyethyl]-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanamide;N-[5-[3-[3,5-bis[2-oxo-2-[[4-oxo-7-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyheptyl]amino]ethoxy]phenyl]-5-octanoylphenoxy]-4-oxopentyl]-5-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanamide
CID 167695986
N-[(2R)-1-amino-3-oxo-4-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(2-aminoethyl)-22-benzyl-2,11-bis(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]butan-2-yl]nonanamide
CID 161491898
N-[(3R)-5-amino-2-oxo-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(2-aminoethyl)-22-benzyl-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]pentan-3-yl]-4-pentylcyclohexane-1-carboxamide
CID 161117331

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-(1-hydroxyethyl)-4-oxo-6-phenylhexanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-4-(4-aminophenyl)-2-(1-hydroxyethyl)-4-oxobutanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-(3-bromophenyl)-5-hydroxy-2-(1-hydroxyethyl)-4-oxopentanamide?
The IUPAC name of (2S)-6-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-(1-hydroxyethyl)-4-oxo-6-phenylhexanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-4-(4-aminophenyl)-2-(1-hydroxyethyl)-4-oxobutanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-(3-bromophenyl)-5-hydroxy-2-(1-hydroxyethyl)-4-oxopentanamide (CID 158889476) is (2S)-6-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-(1-hydroxyethyl)-4-oxo-6-phenylhexanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-4-(4-aminophenyl)-2-(1-hydroxyethyl)-4-oxobutanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-(3-bromophenyl)-5-hydroxy-2-(1-hydroxyethyl)-4-oxopentanamide.
What is the SMILES notation for (2S)-6-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-(1-hydroxyethyl)-4-oxo-6-phenylhexanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-4-(4-aminophenyl)-2-(1-hydroxyethyl)-4-oxobutanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-(3-bromophenyl)-5-hydroxy-2-(1-hydroxyethyl)-4-oxopentanamide?
The canonical SMILES for (2S)-6-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-(1-hydroxyethyl)-4-oxo-6-phenylhexanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-4-(4-aminophenyl)-2-(1-hydroxyethyl)-4-oxobutanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-(3-bromophenyl)-5-hydroxy-2-(1-hydroxyethyl)-4-oxopentanamide is CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC(=O)[C@@H](CC(=O)[C@H](CCN)NC(=O)[C@@H](CC(=O)C(O)c2cccc(Br)c2)C(C)O)CCNC(=O)[C@H](C(C)O)CC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O.CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC(=O)[C@@H](CC(=O)[C@H](CCN)NC(=O)[C@@H](CC(=O)CC(N)c2ccccc2)C(C)O)CCNC(=O)[C@H](C(C)O)CC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O.CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CCN)NC(=O)[C@@H](CC(=O)[C@H](CCN)NC(=O)[C@@H](CC(=O)c2ccc(N)cc2)C(C)O)CCNC(=O)[C@H](C(C)O)CC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O.
What is the InChIKey of (2S)-6-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-(1-hydroxyethyl)-4-oxo-6-phenylhexanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-4-(4-aminophenyl)-2-(1-hydroxyethyl)-4-oxobutanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-(3-bromophenyl)-5-hydroxy-2-(1-hydroxyethyl)-4-oxopentanamide?
The InChIKey is JEAWCIOIDBHURX-HUZPNMOVSA-N. The full InChI is InChI=1S/C56H87N11O12.C55H83BrN10O13.C54H83N11O12/c1-32(2)25-47-56(79)66-46(18-23-60)55(78)65-45(17-22-59)50(73)31-41(34(4)69)53(76)62-24-19-37(51(74)63-43(15-20-57)49(72)28-38(52(75)67-47)26-35-11-7-5-8-12-35)27-48(71)44(16-21-58)64-54(77)40(33(3)68)29-39(70)30-42(61)36-13-9-6-10-14-36;1-30(2)23-44-55(79)65-43(16-21-60)54(78)64-42(15-20-59)47(71)28-38(31(3)67)52(76)61-22-17-35(50(74)62-40(13-18-57)46(70)27-36(51(75)66-44)24-33-9-6-5-7-10-33)26-45(69)41(14-19-58)63-53(77)39(32(4)68)29-48(72)49(73)34-11-8-12-37(56)25-34;1-30(2)24-44-54(77)64-43(17-22-58)53(76)63-42(16-21-57)48(71)29-38(31(3)66)51(74)60-23-18-35(49(72)61-40(14-19-55)47(70)27-36(50(73)65-44)25-33-8-6-5-7-9-33)26-46(69)41(15-20-56)62-52(75)39(32(4)67)28-45(68)34-10-12-37(59)13-11-34/h5-14,32-34,37-38,40-47,68-69H,15-31,57-61H2,1-4H3,(H,62,76)(H,63,74)(H,64,77)(H,65,78)(H,66,79)(H,67,75);5-12,25,30-32,35-36,38-44,49,67-68,73H,13-24,26-29,57-60H2,1-4H3,(H,61,76)(H,62,74)(H,63,77)(H,64,78)(H,65,79)(H,66,75);5-13,30-32,35-36,38-44,66-67H,14-29,55-59H2,1-4H3,(H,60,74)(H,61,72)(H,62,75)(H,63,76)(H,64,77)(H,65,73)/t33?,34?,37-,38+,40+,41+,42?,43+,44+,45+,46+,47+;31?,32?,35-,36+,38+,39+,40+,41+,42+,43+,44+,49?;31?,32?,35-,36+,38+,39+,40+,41+,42+,43+,44+/m111/s1.
What are the key properties of (2S)-6-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-(1-hydroxyethyl)-4-oxo-6-phenylhexanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-4-(4-aminophenyl)-2-(1-hydroxyethyl)-4-oxobutanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-(3-bromophenyl)-5-hydroxy-2-(1-hydroxyethyl)-4-oxopentanamide?
(2S)-6-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-(1-hydroxyethyl)-4-oxo-6-phenylhexanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-4-(4-aminophenyl)-2-(1-hydroxyethyl)-4-oxobutanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-(3-bromophenyl)-5-hydroxy-2-(1-hydroxyethyl)-4-oxopentanamide has a molecular weight of 3356.93 g/mol, XLogP of -3.49, 69 rotatable bonds, 39 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-2-(1-hydroxyethyl)-4-oxo-6-phenylhexanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-4-(4-aminophenyl)-2-(1-hydroxyethyl)-4-oxobutanamide;(2S)-N-[(3S)-5-amino-2-oxo-1-[(3S,6S,9S,12S,15R,20S,23S)-3,12,23-tris(2-aminoethyl)-9-benzyl-20-(1-hydroxyethyl)-6-(2-methylpropyl)-2,5,8,11,14,19,22-heptaoxo-1,4,7,13,18-pentazacyclotricos-15-yl]pentan-3-yl]-5-(3-bromophenyl)-5-hydroxy-2-(1-hydroxyethyl)-4-oxopentanamide is sourced from PubChem (CID 158889476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).