2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-1-N,7-N-bis[2-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl-methylamino]ethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)amino]ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide

C279H487F6N33O48 — CID 167686872

IUPAC2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-1-N,7-N-bis[2-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl-methylamino]ethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)amino]ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide
SMILESCCCCCCNC(=O)CC(CC(C)(C)C(=O)CC(CC(C)(C)C(=O)C(CC(=O)NCCOC)CC(C)(C)C(=O)CC(CC)C(=O)NCCOC)C(=O)NCCCCCC)C(=O)CC(C)(C)CC(CC(=O)C(C)(C)CC(CC(=O)NCCN(C)CCN(C)CC(O)(c1ccccc1)C(F)(F)F)C(=O)NCCCC)C(=O)NCCN(C)CCN(C)CC(O)(c1ccccc1)C(F)(F)F.CCCCCCNC(=O)CC(CC(C)(C)C(=O)CC(CC(C)(C)C(=O)C(CC(=O)NCCOC)CC(C)(C)C(=O)CC(CC)C(=O)NCCOC)C(=O)NCCCCCC)C(=O)CC(C)(C)CC(CC(=O)C(C)(C)CC(CC(=O)NCCN(C)CCN(C)CC(O)COc1ccccc1)C(=O)NCCCC)C(=O)NCCN(C)CCN(C)CC(O)COc1ccccc1.CCCCCCNC(=O)CC(CC(C)(C)C(=O)CC(CC(C)(C)C(=O)C(CC(=O)NCCOC)CC(C)(C)C(=O)CC(CC)C(=O)NCCOC)C(=O)NCCCCCC)C(=O)CC(C)(C)CC(CC(=O)C(C)(C)CC(CC(=O)NCCN(C)CCNC)C(=O)NCCCC)C(=O)NCCN(C)CCNC
InChIInChI=1S/C99H165F6N11O16.C99H171N11O18.C81H151N11O14/c1-21-25-28-36-43-106-83(121)60-72(64-92(7,8)82(120)59-75(89(127)110-44-37-29-26-22-2)67-95(13,14)86(124)73(61-84(122)108-47-55-131-19)65-93(9,10)80(118)57-71(24-4)87(125)112-48-56-132-20)79(117)68-91(5,6)63-74(88(126)111-46-50-114(16)52-54-116(18)70-97(130,99(103,104)105)78-40-34-31-35-41-78)58-81(119)94(11,12)66-76(90(128)109-42-27-23-3)62-85(123)107-45-49-113(15)51-53-115(17)69-96(129,98(100,101)102)77-38-32-30-33-39-77;1-21-25-28-36-43-100-87(117)60-74(64-96(7,8)86(116)59-77(93(123)104-44-37-29-26-22-2)67-99(13,14)90(120)75(61-88(118)102-47-55-125-19)65-97(9,10)84(114)57-73(24-4)91(121)106-48-56-126-20)83(113)68-95(5,6)63-76(92(122)105-46-50-108(16)52-54-110(18)70-80(112)72-128-82-40-34-31-35-41-82)58-85(115)98(11,12)66-78(94(124)103-42-27-23-3)62-89(119)101-45-49-107(15)51-53-109(17)69-79(111)71-127-81-38-32-30-33-39-81;1-21-25-28-30-33-84-69(97)50-60(65(93)58-77(5,6)53-62(74(102)89-38-44-92(18)42-36-83-16)48-67(95)80(11,12)56-64(76(104)87-32-27-23-3)52-71(99)85-37-43-91(17)41-35-82-15)54-78(7,8)68(96)49-63(75(103)88-34-31-29-26-22-2)57-81(13,14)72(100)61(51-70(98)86-39-45-105-19)55-79(9,10)66(94)47-59(24-4)73(101)90-40-46-106-20/h30-35,38-41,71-76,129-130H,21-29,36-37,42-70H2,1-20H3,(H,106,121)(H,107,123)(H,108,122)(H,109,128)(H,110,127)(H,111,126)(H,112,125);30-35,38-41,73-80,111-112H,21-29,36-37,42-72H2,1-20H3,(H,100,117)(H,101,119)(H,102,118)(H,103,124)(H,104,123)(H,105,122)(H,106,121);59-64,82-83H,21-58H2,1-20H3,(H,84,97)(H,85,99)(H,86,98)(H,87,104)(H,88,103)(H,89,102)(H,90,101)
InChIKeyWIMNOUZSDAKOSZ-UHFFFAOYSA-N
MW5186.14 g/mol
LogP30.99
Rot. Bonds214

About 2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-1-N,7-N-bis[2-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl-methylamino]ethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)amino]ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide

2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-1-N,7-N-bis[2-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl-methylamino]ethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)amino]ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide (PubChem CID 167686872) has the molecular formula C279H487F6N33O48 and a molecular weight of 5186.14 g/mol. Its IUPAC name is 2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-1-N,7-N-bis[2-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl-methylamino]ethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)amino]ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide.

Molecular Properties

Compound Name2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-1-N,7-N-bis[2-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl-methylamino]ethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)amino]ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide
PubChem CID167686872
Molecular FormulaC279H487F6N33O48
Molecular Weight5186.14 g/mol
Exact Mass5182.66
IUPAC Name2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-1-N,7-N-bis[2-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl-methylamino]ethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)amino]ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide
SMILESCCCCCCNC(=O)CC(CC(C)(C)C(=O)CC(CC(C)(C)C(=O)C(CC(=O)NCCOC)CC(C)(C)C(=O)CC(CC)C(=O)NCCOC)C(=O)NCCCCCC)C(=O)CC(C)(C)CC(CC(=O)C(C)(C)CC(CC(=O)NCCN(C)CCN(C)CC(O)(c1ccccc1)C(F)(F)F)C(=O)NCCCC)C(=O)NCCN(C)CCN(C)CC(O)(c1ccccc1)C(F)(F)F.CCCCCCNC(=O)CC(CC(C)(C)C(=O)CC(CC(C)(C)C(=O)C(CC(=O)NCCOC)CC(C)(C)C(=O)CC(CC)C(=O)NCCOC)C(=O)NCCCCCC)C(=O)CC(C)(C)CC(CC(=O)C(C)(C)CC(CC(=O)NCCN(C)CCN(C)CC(O)COc1ccccc1)C(=O)NCCCC)C(=O)NCCN(C)CCN(C)CC(O)COc1ccccc1.CCCCCCNC(=O)CC(CC(C)(C)C(=O)CC(CC(C)(C)C(=O)C(CC(=O)NCCOC)CC(C)(C)C(=O)CC(CC)C(=O)NCCOC)C(=O)NCCCCCC)C(=O)CC(C)(C)CC(CC(=O)C(C)(C)CC(CC(=O)NCCN(C)CCNC)C(=O)NCCCC)C(=O)NCCN(C)CCNC
InChIInChI=1S/C99H165F6N11O16.C99H171N11O18.C81H151N11O14/c1-21-25-28-36-43-106-83(121)60-72(64-92(7,8)82(120)59-75(89(127)110-44-37-29-26-22-2)67-95(13,14)86(124)73(61-84(122)108-47-55-131-19)65-93(9,10)80(118)57-71(24-4)87(125)112-48-56-132-20)79(117)68-91(5,6)63-74(88(126)111-46-50-114(16)52-54-116(18)70-97(130,99(103,104)105)78-40-34-31-35-41-78)58-81(119)94(11,12)66-76(90(128)109-42-27-23-3)62-85(123)107-45-49-113(15)51-53-115(17)69-96(129,98(100,101)102)77-38-32-30-33-39-77;1-21-25-28-36-43-100-87(117)60-74(64-96(7,8)86(116)59-77(93(123)104-44-37-29-26-22-2)67-99(13,14)90(120)75(61-88(118)102-47-55-125-19)65-97(9,10)84(114)57-73(24-4)91(121)106-48-56-126-20)83(113)68-95(5,6)63-76(92(122)105-46-50-108(16)52-54-110(18)70-80(112)72-128-82-40-34-31-35-41-82)58-85(115)98(11,12)66-78(94(124)103-42-27-23-3)62-89(119)101-45-49-107(15)51-53-109(17)69-79(111)71-127-81-38-32-30-33-39-81;1-21-25-28-30-33-84-69(97)50-60(65(93)58-77(5,6)53-62(74(102)89-38-44-92(18)42-36-83-16)48-67(95)80(11,12)56-64(76(104)87-32-27-23-3)52-71(99)85-37-43-91(17)41-35-82-15)54-78(7,8)68(96)49-63(75(103)88-34-31-29-26-22-2)57-81(13,14)72(100)61(51-70(98)86-39-45-105-19)55-79(9,10)66(94)47-59(24-4)73(101)90-40-46-106-20/h30-35,38-41,71-76,129-130H,21-29,36-37,42-70H2,1-20H3,(H,106,121)(H,107,123)(H,108,122)(H,109,128)(H,110,127)(H,111,126)(H,112,125);30-35,38-41,73-80,111-112H,21-29,36-37,42-72H2,1-20H3,(H,100,117)(H,101,119)(H,102,118)(H,103,124)(H,104,123)(H,105,122)(H,106,121);59-64,82-83H,21-58H2,1-20H3,(H,84,97)(H,85,99)(H,86,98)(H,87,104)(H,88,103)(H,89,102)(H,90,101)
InChIKeyWIMNOUZSDAKOSZ-UHFFFAOYSA-N
XLogP30.99
TPSA1078.37 Ų
H-Bond Donors27
H-Bond Acceptors60
Rotatable Bonds214
Heavy Atoms366
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005186.14
LogP ≤ 530.99
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1060

Analyze 2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-1-N,7-N-bis[2-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl-methylamino]ethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)amino]ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide with MolForge

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Related Compounds

2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-1-N,7-N-bis[2-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl-methylamino]ethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide
CID 167686875
2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-1-N,7-N,4,4,9,9,14,14,19,19,23,23-dodecamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide
CID 167673707
2-[2-(butylamino)acetyl]-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4,4,9,9,13,13-hexamethyl-16-N-(4-methylpentyl)-11-[2-(4-methylpentylamino)-2-oxoethyl]-5,10,14-trioxooctadecane-1,7,16-tricarboxamide
CID 167685526
2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-16-N-[6-hydroxy-5-(hydroxymethyl)hexyl]-11-[2-[[6-hydroxy-5-(hydroxymethyl)hexyl]amino]-2-oxoethyl]-25-N-(2-methoxyethyl)-20-[2-(2-methoxyethylamino)-2-oxoethyl]-1-N,7-N,4,4,9,9,13,13,18,18,22,22-dodecamethyl-5,10,14,19,23-pentaoxoheptacosane-1,2,7,16,25-pentacarboxamide
CID 167627524
7-[2-(butylamino)acetyl]-N,N'-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-2-(4-ethyl-2,2-dimethyl-3,6-dioxodecyl)-5,5-dimethyl-4-oxononanediamide
CID 167565622
N,N'-bis[2-(2-aminoethylamino)ethyl]-7-[2-(butylamino)acetyl]-2-(4-ethyl-2,2-dimethyl-3,6-dioxodecyl)-5,5-dimethyl-4-oxononanediamide;N,N'-bis[2-(2-aminoethylamino)ethyl]-7-[2-(butylamino)acetyl]-2-(4-ethyl-2,2-dimethyl-3-oxooctyl)-5,5-dimethyl-4-oxononanediamide;hexyl 12-[2-[2-(2-aminoethylamino)ethylamino]-2-oxoethyl]-7-[2-(2-aminoethylamino)ethylcarbamoyl]-14-(butylamino)-3-ethyl-5,5,10,10-tetramethyl-4,9,13-trioxotetradecanoate
CID 167685589
2-N,13-N-dibutyl-9-[2-(butylamino)-2-oxoethyl]-1-N,6-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4,8,11-trioxopentadecane-1,2,6,13-tetracarboxamide
CID 167701707
N-hexyl-3,3,3-triphenylpropanamide
CID 11417778
N-hexyl-2-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]acetamide
CID 23127035
1-[methyl(3-phenoxypropyl)amino]butan-2-ol
CID 142108769
[4-[[9-ethyl-5-[2-(2-methoxyethoxy)ethylcarbamoyl]-7,7-dimethyl-8-oxotetradecyl]carbamoyl]-3-fluorophenyl]boronic acid
CID 167698344
(2S)-1-(hexylamino)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol
CID 2089097

Frequently Asked Questions

What is the IUPAC name of 2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-1-N,7-N-bis[2-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl-methylamino]ethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)amino]ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide?
The IUPAC name of 2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-1-N,7-N-bis[2-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl-methylamino]ethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)amino]ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide (CID 167686872) is 2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-1-N,7-N-bis[2-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl-methylamino]ethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)amino]ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide.
What is the SMILES notation for 2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-1-N,7-N-bis[2-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl-methylamino]ethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)amino]ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide?
The canonical SMILES for 2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-1-N,7-N-bis[2-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl-methylamino]ethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)amino]ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide is CCCCCCNC(=O)CC(CC(C)(C)C(=O)CC(CC(C)(C)C(=O)C(CC(=O)NCCOC)CC(C)(C)C(=O)CC(CC)C(=O)NCCOC)C(=O)NCCCCCC)C(=O)CC(C)(C)CC(CC(=O)C(C)(C)CC(CC(=O)NCCN(C)CCN(C)CC(O)(c1ccccc1)C(F)(F)F)C(=O)NCCCC)C(=O)NCCN(C)CCN(C)CC(O)(c1ccccc1)C(F)(F)F.CCCCCCNC(=O)CC(CC(C)(C)C(=O)CC(CC(C)(C)C(=O)C(CC(=O)NCCOC)CC(C)(C)C(=O)CC(CC)C(=O)NCCOC)C(=O)NCCCCCC)C(=O)CC(C)(C)CC(CC(=O)C(C)(C)CC(CC(=O)NCCN(C)CCN(C)CC(O)COc1ccccc1)C(=O)NCCCC)C(=O)NCCN(C)CCN(C)CC(O)COc1ccccc1.CCCCCCNC(=O)CC(CC(C)(C)C(=O)CC(CC(C)(C)C(=O)C(CC(=O)NCCOC)CC(C)(C)C(=O)CC(CC)C(=O)NCCOC)C(=O)NCCCCCC)C(=O)CC(C)(C)CC(CC(=O)C(C)(C)CC(CC(=O)NCCN(C)CCNC)C(=O)NCCCC)C(=O)NCCN(C)CCNC.
What is the InChIKey of 2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-1-N,7-N-bis[2-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl-methylamino]ethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)amino]ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide?
The InChIKey is WIMNOUZSDAKOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H165F6N11O16.C99H171N11O18.C81H151N11O14/c1-21-25-28-36-43-106-83(121)60-72(64-92(7,8)82(120)59-75(89(127)110-44-37-29-26-22-2)67-95(13,14)86(124)73(61-84(122)108-47-55-131-19)65-93(9,10)80(118)57-71(24-4)87(125)112-48-56-132-20)79(117)68-91(5,6)63-74(88(126)111-46-50-114(16)52-54-116(18)70-97(130,99(103,104)105)78-40-34-31-35-41-78)58-81(119)94(11,12)66-76(90(128)109-42-27-23-3)62-85(123)107-45-49-113(15)51-53-115(17)69-96(129,98(100,101)102)77-38-32-30-33-39-77;1-21-25-28-36-43-100-87(117)60-74(64-96(7,8)86(116)59-77(93(123)104-44-37-29-26-22-2)67-99(13,14)90(120)75(61-88(118)102-47-55-125-19)65-97(9,10)84(114)57-73(24-4)91(121)106-48-56-126-20)83(113)68-95(5,6)63-76(92(122)105-46-50-108(16)52-54-110(18)70-80(112)72-128-82-40-34-31-35-41-82)58-85(115)98(11,12)66-78(94(124)103-42-27-23-3)62-89(119)101-45-49-107(15)51-53-109(17)69-79(111)71-127-81-38-32-30-33-39-81;1-21-25-28-30-33-84-69(97)50-60(65(93)58-77(5,6)53-62(74(102)89-38-44-92(18)42-36-83-16)48-67(95)80(11,12)56-64(76(104)87-32-27-23-3)52-71(99)85-37-43-91(17)41-35-82-15)54-78(7,8)68(96)49-63(75(103)88-34-31-29-26-22-2)57-81(13,14)72(100)61(51-70(98)86-39-45-105-19)55-79(9,10)66(94)47-59(24-4)73(101)90-40-46-106-20/h30-35,38-41,71-76,129-130H,21-29,36-37,42-70H2,1-20H3,(H,106,121)(H,107,123)(H,108,122)(H,109,128)(H,110,127)(H,111,126)(H,112,125);30-35,38-41,73-80,111-112H,21-29,36-37,42-72H2,1-20H3,(H,100,117)(H,101,119)(H,102,118)(H,103,124)(H,104,123)(H,105,122)(H,106,121);59-64,82-83H,21-58H2,1-20H3,(H,84,97)(H,85,99)(H,86,98)(H,87,104)(H,88,103)(H,89,102)(H,90,101).
What are the key properties of 2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-1-N,7-N-bis[2-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl-methylamino]ethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)amino]ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide?
2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-1-N,7-N-bis[2-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl-methylamino]ethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)amino]ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide has a molecular weight of 5186.14 g/mol, XLogP of 30.99, 214 rotatable bonds, 27 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-1-N,7-N-bis[2-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl-methylamino]ethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide;2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-1-N,7-N-bis[2-[methyl-[2-[methyl-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)amino]ethyl]amino]ethyl]-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide is sourced from PubChem (CID 167686872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).