2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;methane;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;pentan-1-amine

C121H163N3O22 — CID 157219724

IUPAC2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;methane;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;pentan-1-amine
SMILESC.C.C.C.C.C.C.C.CCC(c1ccccc1)C1C(=O)OC(=O)C1C.CCCCCN.CCCCNC(=O)C(C(CC(c1ccccc1)C1C(=O)OC(=O)C1C)C(=O)O)C(CC1C(=O)N(CCCC)C(=O)C1C(CC(C(=O)O)C(C(=O)OCCOc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(CC)c1ccccc1)c1ccccc1)c1ccccc1.Cc1ccc(C(=O)CC(=O)c2ccc(OCCO)cc2)cc1
InChIInChI=1S/C76H84N2O15.C18H18O4.C14H16O3.C5H13N.8CH4/c1-6-9-39-77-69(81)66(61(72(84)85)44-57(50-25-17-12-18-26-50)65-48(5)74(88)93-76(65)90)58(51-27-19-13-20-28-51)43-60-67(71(83)78(70(60)82)40-10-7-2)59(52-29-21-14-22-30-52)45-62(73(86)87)68(56(8-3)49-23-15-11-16-24-49)75(89)92-42-41-91-55-37-35-54(36-38-55)64(80)46-63(79)53-33-31-47(4)32-34-53;1-13-2-4-14(5-3-13)17(20)12-18(21)15-6-8-16(9-7-15)22-11-10-19;1-3-11(10-7-5-4-6-8-10)12-9(2)13(15)17-14(12)16;1-2-3-4-5-6;;;;;;;;/h11-38,48,56-62,65-68H,6-10,39-46H2,1-5H3,(H,77,81)(H,84,85)(H,86,87);2-9,19H,10-12H2,1H3;4-9,11-12H,3H2,1-2H3;2-6H2,1H3;8*1H4
InChIKeyASVKOOYPVJYFJU-UHFFFAOYSA-N
MW2011.63 g/mol
LogP23.94
Rot. Bonds48

About 2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;methane;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;pentan-1-amine

2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;methane;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;pentan-1-amine (PubChem CID 157219724) has the molecular formula C121H163N3O22 and a molecular weight of 2011.63 g/mol. Its IUPAC name is 2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;methane;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;pentan-1-amine.

Molecular Properties

Compound Name2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;methane;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;pentan-1-amine
PubChem CID157219724
Molecular FormulaC121H163N3O22
Molecular Weight2011.63 g/mol
Exact Mass2010.17
IUPAC Name2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;methane;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;pentan-1-amine
SMILESC.C.C.C.C.C.C.C.CCC(c1ccccc1)C1C(=O)OC(=O)C1C.CCCCCN.CCCCNC(=O)C(C(CC(c1ccccc1)C1C(=O)OC(=O)C1C)C(=O)O)C(CC1C(=O)N(CCCC)C(=O)C1C(CC(C(=O)O)C(C(=O)OCCOc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(CC)c1ccccc1)c1ccccc1)c1ccccc1.Cc1ccc(C(=O)CC(=O)c2ccc(OCCO)cc2)cc1
InChIInChI=1S/C76H84N2O15.C18H18O4.C14H16O3.C5H13N.8CH4/c1-6-9-39-77-69(81)66(61(72(84)85)44-57(50-25-17-12-18-26-50)65-48(5)74(88)93-76(65)90)58(51-27-19-13-20-28-51)43-60-67(71(83)78(70(60)82)40-10-7-2)59(52-29-21-14-22-30-52)45-62(73(86)87)68(56(8-3)49-23-15-11-16-24-49)75(89)92-42-41-91-55-37-35-54(36-38-55)64(80)46-63(79)53-33-31-47(4)32-34-53;1-13-2-4-14(5-3-13)17(20)12-18(21)15-6-8-16(9-7-15)22-11-10-19;1-3-11(10-7-5-4-6-8-10)12-9(2)13(15)17-14(12)16;1-2-3-4-5-6;;;;;;;;/h11-38,48,56-62,65-68H,6-10,39-46H2,1-5H3,(H,77,81)(H,84,85)(H,86,87);2-9,19H,10-12H2,1H3;4-9,11-12H,3H2,1-2H3;2-6H2,1H3;8*1H4
InChIKeyASVKOOYPVJYFJU-UHFFFAOYSA-N
XLogP23.94
TPSA387.11 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds48
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002011.63
LogP ≤ 523.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;methane;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;pentan-1-amine with MolForge

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Related Compounds

(7S,8R,11S)-8-[3-(4-methylphenyl)propyl]-9-oxo-11-(4-phenylmethoxybenzoyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid
CID 58668588
8-[3-(4-Methylphenyl)propyl]-9-oxo-11-(4-phenylmethoxybenzoyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid
CID 72387149
2-[1-[4-[20-Carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-19-(2-methylpropylcarbamoyl)heptatriacontan-17-yl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid
CID 118632654
2-[1-[1-Butyl-4-[19-(butylcarbamoyl)-20-carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid
CID 118632655
2-[1-[4-[20-Carboxy-19-[3-(dimethylamino)propylcarbamoyl]-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid
CID 118632656
2-[1-[4-[20-Carboxy-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-19-(octylcarbamoyl)heptatriacontan-17-yl]-1-octyl-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid
CID 129061438
2-[1-[4-[20-Carboxy-19-(dodecylcarbamoyl)-21-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]heptatriacontan-17-yl]-1-dodecyl-2,5-dioxopyrrolidin-3-yl]octadecan-2-yl]-5-methyl-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]henicosanoic acid
CID 129061439
(7S,11S)-8-[3-(4-methylphenyl)propyl]-9-oxo-11-(4-phenylmethoxybenzoyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid
CID 141912159
(11S)-8-[3-(4-methylphenyl)propyl]-9-oxo-11-(4-phenylmethoxybenzoyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7-carboxylic acid
CID 141912167
butyl N-[4-[(4-acetamidocyclohexyl)-(4-benzoylphenyl)methyl]cyclohexyl]carbamate;ethane;[4-[(Z)-2-hydroxypent-3-enoxy]phenyl]-phenylmethanone;molecular hydrogen;dihydrate
CID 144299663
Tetrasodium;butan-1-amine;2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxylato-2,6-dimethoxy-6-(4-methyl-2,5-dioxopyrrolidin-3-yl)hexyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-ethoxycarbonyl-4-methoxy-6-[3-methoxy-1-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxy]-1-oxopentan-2-yl]heptanedioate;ethane;ethanol;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione;hydroxide
CID 157088976
2-[2-[1-Butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;pentan-1-amine
CID 157131785

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;methane;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;pentan-1-amine?
The IUPAC name of 2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;methane;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;pentan-1-amine (CID 157219724) is 2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;methane;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;pentan-1-amine.
What is the SMILES notation for 2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;methane;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;pentan-1-amine?
The canonical SMILES for 2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;methane;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;pentan-1-amine is C.C.C.C.C.C.C.C.CCC(c1ccccc1)C1C(=O)OC(=O)C1C.CCCCCN.CCCCNC(=O)C(C(CC(c1ccccc1)C1C(=O)OC(=O)C1C)C(=O)O)C(CC1C(=O)N(CCCC)C(=O)C1C(CC(C(=O)O)C(C(=O)OCCOc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(CC)c1ccccc1)c1ccccc1)c1ccccc1.Cc1ccc(C(=O)CC(=O)c2ccc(OCCO)cc2)cc1.
What is the InChIKey of 2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;methane;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;pentan-1-amine?
The InChIKey is ASVKOOYPVJYFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H84N2O15.C18H18O4.C14H16O3.C5H13N.8CH4/c1-6-9-39-77-69(81)66(61(72(84)85)44-57(50-25-17-12-18-26-50)65-48(5)74(88)93-76(65)90)58(51-27-19-13-20-28-51)43-60-67(71(83)78(70(60)82)40-10-7-2)59(52-29-21-14-22-30-52)45-62(73(86)87)68(56(8-3)49-23-15-11-16-24-49)75(89)92-42-41-91-55-37-35-54(36-38-55)64(80)46-63(79)53-33-31-47(4)32-34-53;1-13-2-4-14(5-3-13)17(20)12-18(21)15-6-8-16(9-7-15)22-11-10-19;1-3-11(10-7-5-4-6-8-10)12-9(2)13(15)17-14(12)16;1-2-3-4-5-6;;;;;;;;/h11-38,48,56-62,65-68H,6-10,39-46H2,1-5H3,(H,77,81)(H,84,85)(H,86,87);2-9,19H,10-12H2,1H3;4-9,11-12H,3H2,1-2H3;2-6H2,1H3;8*1H4.
What are the key properties of 2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;methane;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;pentan-1-amine?
2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;methane;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;pentan-1-amine has a molecular weight of 2011.63 g/mol, XLogP of 23.94, 48 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-butyl-4-[3-(butylcarbamoyl)-4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-2,6-diphenylhexyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[2-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]ethoxycarbonyl]-4-phenylhexanoic acid;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;methane;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;pentan-1-amine is sourced from PubChem (CID 157219724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).