1-[bis[2-[bis[2-[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]propyl]amino]ethyl]amino]propan-2-yl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;[4-[4,4-bis[5-tert-butyl-2-methyl-4-[(2-methyl-2-adamantyl)oxycarbonyloxy]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl] (2-methyl-2-adamantyl) carbonate

C202H303N3O34 — CID 160504613

IUPAC1-[bis[2-[bis[2-[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]propyl]amino]ethyl]amino]propan-2-yl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;[4-[4,4-bis[5-tert-butyl-2-methyl-4-[(2-methyl-2-adamantyl)oxycarbonyloxy]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl] (2-methyl-2-adamantyl) carbonate
SMILESCC(CN(CCN(CC(C)OC(=O)CCc1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1)CC(C)OC(=O)CCc1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1)CCN(CC(C)OC(=O)CCc1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1)CC(C)OC(=O)CCc1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1)OC(=O)CCc1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1.Cc1cc(OC(=O)OC2(C)C3CC4CC(C3)CC2C4)c(C(C)(C)C)cc1C(C)CC(c1cc(C(C)(C)C)c(OC(=O)OC2(C)C3CC4CC(C3)CC2C4)cc1C)c1cc(C(C)(C)C)c(OC(=O)OC2(C)C3CC4CC(C3)CC2C4)cc1C
InChIInChI=1S/C129H203N3O25.C73H100O9/c1-80(143-100(133)56-51-85-65-90(115(6,7)8)105(91(66-85)116(9,10)11)148-110(138)153-125(36,37)38)75-130(61-63-131(76-81(2)144-101(134)57-52-86-67-92(117(12,13)14)106(93(68-86)118(15,16)17)149-111(139)154-126(39,40)41)77-82(3)145-102(135)58-53-87-69-94(119(18,19)20)107(95(70-87)120(21,22)23)150-112(140)155-127(42,43)44)62-64-132(78-83(4)146-103(136)59-54-88-71-96(121(24,25)26)108(97(72-88)122(27,28)29)151-113(141)156-128(45,46)47)79-84(5)147-104(137)60-55-89-73-98(123(30,31)32)109(99(74-89)124(33,34)35)152-114(142)157-129(48,49)50;1-39(55-36-59(68(5,6)7)62(18-40(55)2)77-65(74)80-71(14)49-24-43-21-44(26-49)27-50(71)25-43)17-58(56-37-60(69(8,9)10)63(19-41(56)3)78-66(75)81-72(15)51-28-45-22-46(30-51)31-52(72)29-45)57-38-61(70(11,12)13)64(20-42(57)4)79-67(76)82-73(16)53-32-47-23-48(34-53)35-54(73)33-47/h65-74,80-84H,51-64,75-79H2,1-50H3;18-20,36-39,43-54,58H,17,21-35H2,1-16H3
InChIKeyQSFQRJRPQONCBX-UHFFFAOYSA-N
MW3317.63 g/mol
LogP48.28
Rot. Bonds52

About 1-[bis[2-[bis[2-[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]propyl]amino]ethyl]amino]propan-2-yl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;[4-[4,4-bis[5-tert-butyl-2-methyl-4-[(2-methyl-2-adamantyl)oxycarbonyloxy]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl] (2-methyl-2-adamantyl) carbonate

1-[bis[2-[bis[2-[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]propyl]amino]ethyl]amino]propan-2-yl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;[4-[4,4-bis[5-tert-butyl-2-methyl-4-[(2-methyl-2-adamantyl)oxycarbonyloxy]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl] (2-methyl-2-adamantyl) carbonate (PubChem CID 160504613) has the molecular formula C202H303N3O34 and a molecular weight of 3317.63 g/mol. Its IUPAC name is 1-[bis[2-[bis[2-[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]propyl]amino]ethyl]amino]propan-2-yl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;[4-[4,4-bis[5-tert-butyl-2-methyl-4-[(2-methyl-2-adamantyl)oxycarbonyloxy]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl] (2-methyl-2-adamantyl) carbonate.

Molecular Properties

Compound Name1-[bis[2-[bis[2-[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]propyl]amino]ethyl]amino]propan-2-yl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;[4-[4,4-bis[5-tert-butyl-2-methyl-4-[(2-methyl-2-adamantyl)oxycarbonyloxy]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl] (2-methyl-2-adamantyl) carbonate
PubChem CID160504613
Molecular FormulaC202H303N3O34
Molecular Weight3317.63 g/mol
Exact Mass3315.21
IUPAC Name1-[bis[2-[bis[2-[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]propyl]amino]ethyl]amino]propan-2-yl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;[4-[4,4-bis[5-tert-butyl-2-methyl-4-[(2-methyl-2-adamantyl)oxycarbonyloxy]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl] (2-methyl-2-adamantyl) carbonate
SMILESCC(CN(CCN(CC(C)OC(=O)CCc1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1)CC(C)OC(=O)CCc1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1)CCN(CC(C)OC(=O)CCc1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1)CC(C)OC(=O)CCc1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1)OC(=O)CCc1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1.Cc1cc(OC(=O)OC2(C)C3CC4CC(C3)CC2C4)c(C(C)(C)C)cc1C(C)CC(c1cc(C(C)(C)C)c(OC(=O)OC2(C)C3CC4CC(C3)CC2C4)cc1C)c1cc(C(C)(C)C)c(OC(=O)OC2(C)C3CC4CC(C3)CC2C4)cc1C
InChIInChI=1S/C129H203N3O25.C73H100O9/c1-80(143-100(133)56-51-85-65-90(115(6,7)8)105(91(66-85)116(9,10)11)148-110(138)153-125(36,37)38)75-130(61-63-131(76-81(2)144-101(134)57-52-86-67-92(117(12,13)14)106(93(68-86)118(15,16)17)149-111(139)154-126(39,40)41)77-82(3)145-102(135)58-53-87-69-94(119(18,19)20)107(95(70-87)120(21,22)23)150-112(140)155-127(42,43)44)62-64-132(78-83(4)146-103(136)59-54-88-71-96(121(24,25)26)108(97(72-88)122(27,28)29)151-113(141)156-128(45,46)47)79-84(5)147-104(137)60-55-89-73-98(123(30,31)32)109(99(74-89)124(33,34)35)152-114(142)157-129(48,49)50;1-39(55-36-59(68(5,6)7)62(18-40(55)2)77-65(74)80-71(14)49-24-43-21-44(26-49)27-50(71)25-43)17-58(56-37-60(69(8,9)10)63(19-41(56)3)78-66(75)81-72(15)51-28-45-22-46(30-51)31-52(72)29-45)57-38-61(70(11,12)13)64(20-42(57)4)79-67(76)82-73(16)53-32-47-23-48(34-53)35-54(73)33-47/h65-74,80-84H,51-64,75-79H2,1-50H3;18-20,36-39,43-54,58H,17,21-35H2,1-16H3
InChIKeyQSFQRJRPQONCBX-UHFFFAOYSA-N
XLogP48.28
TPSA425.46 Ų
H-Bond Donors
H-Bond Acceptors37
Rotatable Bonds52
Heavy Atoms239
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003317.63
LogP ≤ 548.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze 1-[bis[2-[bis[2-[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]propyl]amino]ethyl]amino]propan-2-yl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;[4-[4,4-bis[5-tert-butyl-2-methyl-4-[(2-methyl-2-adamantyl)oxycarbonyloxy]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl] (2-methyl-2-adamantyl) carbonate with MolForge

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Related Compounds

[4-[1,3-bis[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]-2-butyl-5-methylphenyl] tert-butyl carbonate
CID 145376255
[2,3,4,5,6-pentakis[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]cyclohexyl] 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 118907163
2-[2-[bis[2-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]ethyl]amino]ethyl-[2-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]ethyl]amino]ethyl 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;2,3,4,5-tetrakis[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]pentyl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 159688861
[2-[3-[1-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 118136778
2-[2-[bis[2-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]ethyl]amino]ethyl-[2-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]ethyl]amino]ethyl 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;[4-[3,5-bis[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2,6-ditert-butylphenyl] tert-butyl carbonate
CID 159496519
hydroxysulfanylmethane;2-methoxy-2-methylpropane;4-methylpentyl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;2-methylpropane
CID 145013155
(4-tert-butyl-3-methylphenyl) 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 118443347
[2-cyclohexyl-4-[3-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-[5-cyclohexyl-2-methyl-4-[(2-methylpropan-2-yl)oxymethoxy]phenyl]butyl]-5-methylphenyl] acetate
CID 145013133
tert-butyl (2-tert-butyl-4-ethyl-6-methylphenyl) carbonate
CID 118443288
[2-[4-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxobutoxy]-3-[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]-2-[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxymethyl]propyl] 3-[3-tert-butyl-5-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 135194048
2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid
CID 175529897
[4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenyl] dihydrogen phosphite
CID 87663978

Frequently Asked Questions

What is the IUPAC name of 1-[bis[2-[bis[2-[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]propyl]amino]ethyl]amino]propan-2-yl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;[4-[4,4-bis[5-tert-butyl-2-methyl-4-[(2-methyl-2-adamantyl)oxycarbonyloxy]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl] (2-methyl-2-adamantyl) carbonate?
The IUPAC name of 1-[bis[2-[bis[2-[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]propyl]amino]ethyl]amino]propan-2-yl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;[4-[4,4-bis[5-tert-butyl-2-methyl-4-[(2-methyl-2-adamantyl)oxycarbonyloxy]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl] (2-methyl-2-adamantyl) carbonate (CID 160504613) is 1-[bis[2-[bis[2-[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]propyl]amino]ethyl]amino]propan-2-yl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;[4-[4,4-bis[5-tert-butyl-2-methyl-4-[(2-methyl-2-adamantyl)oxycarbonyloxy]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl] (2-methyl-2-adamantyl) carbonate.
What is the SMILES notation for 1-[bis[2-[bis[2-[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]propyl]amino]ethyl]amino]propan-2-yl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;[4-[4,4-bis[5-tert-butyl-2-methyl-4-[(2-methyl-2-adamantyl)oxycarbonyloxy]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl] (2-methyl-2-adamantyl) carbonate?
The canonical SMILES for 1-[bis[2-[bis[2-[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]propyl]amino]ethyl]amino]propan-2-yl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;[4-[4,4-bis[5-tert-butyl-2-methyl-4-[(2-methyl-2-adamantyl)oxycarbonyloxy]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl] (2-methyl-2-adamantyl) carbonate is CC(CN(CCN(CC(C)OC(=O)CCc1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1)CC(C)OC(=O)CCc1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1)CCN(CC(C)OC(=O)CCc1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1)CC(C)OC(=O)CCc1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1)OC(=O)CCc1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1.Cc1cc(OC(=O)OC2(C)C3CC4CC(C3)CC2C4)c(C(C)(C)C)cc1C(C)CC(c1cc(C(C)(C)C)c(OC(=O)OC2(C)C3CC4CC(C3)CC2C4)cc1C)c1cc(C(C)(C)C)c(OC(=O)OC2(C)C3CC4CC(C3)CC2C4)cc1C.
What is the InChIKey of 1-[bis[2-[bis[2-[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]propyl]amino]ethyl]amino]propan-2-yl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;[4-[4,4-bis[5-tert-butyl-2-methyl-4-[(2-methyl-2-adamantyl)oxycarbonyloxy]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl] (2-methyl-2-adamantyl) carbonate?
The InChIKey is QSFQRJRPQONCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C129H203N3O25.C73H100O9/c1-80(143-100(133)56-51-85-65-90(115(6,7)8)105(91(66-85)116(9,10)11)148-110(138)153-125(36,37)38)75-130(61-63-131(76-81(2)144-101(134)57-52-86-67-92(117(12,13)14)106(93(68-86)118(15,16)17)149-111(139)154-126(39,40)41)77-82(3)145-102(135)58-53-87-69-94(119(18,19)20)107(95(70-87)120(21,22)23)150-112(140)155-127(42,43)44)62-64-132(78-83(4)146-103(136)59-54-88-71-96(121(24,25)26)108(97(72-88)122(27,28)29)151-113(141)156-128(45,46)47)79-84(5)147-104(137)60-55-89-73-98(123(30,31)32)109(99(74-89)124(33,34)35)152-114(142)157-129(48,49)50;1-39(55-36-59(68(5,6)7)62(18-40(55)2)77-65(74)80-71(14)49-24-43-21-44(26-49)27-50(71)25-43)17-58(56-37-60(69(8,9)10)63(19-41(56)3)78-66(75)81-72(15)51-28-45-22-46(30-51)31-52(72)29-45)57-38-61(70(11,12)13)64(20-42(57)4)79-67(76)82-73(16)53-32-47-23-48(34-53)35-54(73)33-47/h65-74,80-84H,51-64,75-79H2,1-50H3;18-20,36-39,43-54,58H,17,21-35H2,1-16H3.
What are the key properties of 1-[bis[2-[bis[2-[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]propyl]amino]ethyl]amino]propan-2-yl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;[4-[4,4-bis[5-tert-butyl-2-methyl-4-[(2-methyl-2-adamantyl)oxycarbonyloxy]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl] (2-methyl-2-adamantyl) carbonate?
1-[bis[2-[bis[2-[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]propyl]amino]ethyl]amino]propan-2-yl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;[4-[4,4-bis[5-tert-butyl-2-methyl-4-[(2-methyl-2-adamantyl)oxycarbonyloxy]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl] (2-methyl-2-adamantyl) carbonate has a molecular weight of 3317.63 g/mol, XLogP of 48.28, 52 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[2-[bis[2-[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]propyl]amino]ethyl]amino]propan-2-yl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;[4-[4,4-bis[5-tert-butyl-2-methyl-4-[(2-methyl-2-adamantyl)oxycarbonyloxy]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl] (2-methyl-2-adamantyl) carbonate is sourced from PubChem (CID 160504613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).