2-[2-[4-[4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)-2,6-diphenylhexyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid;1-(4-hydroxyphenyl)-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;2-methylpropan-1-amine

C108H121N3O20 — CID 158103930

IUPAC2-[2-[4-[4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)-2,6-diphenylhexyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid;1-(4-hydroxyphenyl)-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;2-methylpropan-1-amine
SMILESCC(C)CN.CCC(c1ccccc1)C(C(=O)Oc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(CC(c1ccccc1)C1C(=O)N(CC(C)C)C(=O)C1CC(c1ccccc1)C(C(=O)NCC(C)C)C(CC(c1ccccc1)C1C(=O)OC(=O)C1C)C(=O)O)C(=O)O.CCC(c1ccccc1)C1C(=O)OC(=O)C1C.Cc1ccc(C(=O)CC(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C74H80N2O14.C16H14O3.C14H16O3.C4H11N/c1-8-54(47-21-13-9-14-22-47)66(74(88)89-53-35-33-52(34-36-53)62(78)40-61(77)51-31-29-45(6)30-32-51)60(71(84)85)39-57(50-27-19-12-20-28-50)65-58(68(80)76(69(65)81)42-44(4)5)37-56(49-25-17-11-18-26-49)64(67(79)75-41-43(2)3)59(70(82)83)38-55(48-23-15-10-16-24-48)63-46(7)72(86)90-73(63)87;1-11-2-4-12(5-3-11)15(18)10-16(19)13-6-8-14(17)9-7-13;1-3-11(10-7-5-4-6-8-10)12-9(2)13(15)17-14(12)16;1-4(2)3-5/h9-36,43-44,46,54-60,63-66H,8,37-42H2,1-7H3,(H,75,79)(H,82,83)(H,84,85);2-9,17H,10H2,1H3;4-9,11-12H,3H2,1-2H3;4H,3,5H2,1-2H3
InChIKeyFPPJLZXDVIEGBV-UHFFFAOYSA-N
MW1781.16 g/mol
LogP18.34
Rot. Bonds38

About 2-[2-[4-[4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)-2,6-diphenylhexyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid;1-(4-hydroxyphenyl)-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;2-methylpropan-1-amine

2-[2-[4-[4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)-2,6-diphenylhexyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid;1-(4-hydroxyphenyl)-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;2-methylpropan-1-amine (PubChem CID 158103930) has the molecular formula C108H121N3O20 and a molecular weight of 1781.16 g/mol. Its IUPAC name is 2-[2-[4-[4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)-2,6-diphenylhexyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid;1-(4-hydroxyphenyl)-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;2-methylpropan-1-amine.

Molecular Properties

Compound Name2-[2-[4-[4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)-2,6-diphenylhexyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid;1-(4-hydroxyphenyl)-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;2-methylpropan-1-amine
PubChem CID158103930
Molecular FormulaC108H121N3O20
Molecular Weight1781.16 g/mol
Exact Mass1779.85
IUPAC Name2-[2-[4-[4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)-2,6-diphenylhexyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid;1-(4-hydroxyphenyl)-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;2-methylpropan-1-amine
SMILESCC(C)CN.CCC(c1ccccc1)C(C(=O)Oc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(CC(c1ccccc1)C1C(=O)N(CC(C)C)C(=O)C1CC(c1ccccc1)C(C(=O)NCC(C)C)C(CC(c1ccccc1)C1C(=O)OC(=O)C1C)C(=O)O)C(=O)O.CCC(c1ccccc1)C1C(=O)OC(=O)C1C.Cc1ccc(C(=O)CC(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C74H80N2O14.C16H14O3.C14H16O3.C4H11N/c1-8-54(47-21-13-9-14-22-47)66(74(88)89-53-35-33-52(34-36-53)62(78)40-61(77)51-31-29-45(6)30-32-51)60(71(84)85)39-57(50-27-19-12-20-28-50)65-58(68(80)76(69(65)81)42-44(4)5)37-56(49-25-17-11-18-26-49)64(67(79)75-41-43(2)3)59(70(82)83)38-55(48-23-15-10-16-24-48)63-46(7)72(86)90-73(63)87;1-11-2-4-12(5-3-11)15(18)10-16(19)13-6-8-14(17)9-7-13;1-3-11(10-7-5-4-6-8-10)12-9(2)13(15)17-14(12)16;1-4(2)3-5/h9-36,43-44,46,54-60,63-66H,8,37-42H2,1-7H3,(H,75,79)(H,82,83)(H,84,85);2-9,17H,10H2,1H3;4-9,11-12H,3H2,1-2H3;4H,3,5H2,1-2H3
InChIKeyFPPJLZXDVIEGBV-UHFFFAOYSA-N
XLogP18.34
TPSA368.65 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds38
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001781.16
LogP ≤ 518.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)-2,6-diphenylhexyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid;1-(4-hydroxyphenyl)-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;2-methylpropan-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
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
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
CID 157131786

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)-2,6-diphenylhexyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid;1-(4-hydroxyphenyl)-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;2-methylpropan-1-amine?
The IUPAC name of 2-[2-[4-[4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)-2,6-diphenylhexyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid;1-(4-hydroxyphenyl)-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;2-methylpropan-1-amine (CID 158103930) is 2-[2-[4-[4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)-2,6-diphenylhexyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid;1-(4-hydroxyphenyl)-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;2-methylpropan-1-amine.
What is the SMILES notation for 2-[2-[4-[4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)-2,6-diphenylhexyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid;1-(4-hydroxyphenyl)-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;2-methylpropan-1-amine?
The canonical SMILES for 2-[2-[4-[4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)-2,6-diphenylhexyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid;1-(4-hydroxyphenyl)-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;2-methylpropan-1-amine is CC(C)CN.CCC(c1ccccc1)C(C(=O)Oc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(CC(c1ccccc1)C1C(=O)N(CC(C)C)C(=O)C1CC(c1ccccc1)C(C(=O)NCC(C)C)C(CC(c1ccccc1)C1C(=O)OC(=O)C1C)C(=O)O)C(=O)O.CCC(c1ccccc1)C1C(=O)OC(=O)C1C.Cc1ccc(C(=O)CC(=O)c2ccc(O)cc2)cc1.
What is the InChIKey of 2-[2-[4-[4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)-2,6-diphenylhexyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid;1-(4-hydroxyphenyl)-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;2-methylpropan-1-amine?
The InChIKey is FPPJLZXDVIEGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H80N2O14.C16H14O3.C14H16O3.C4H11N/c1-8-54(47-21-13-9-14-22-47)66(74(88)89-53-35-33-52(34-36-53)62(78)40-61(77)51-31-29-45(6)30-32-51)60(71(84)85)39-57(50-27-19-12-20-28-50)65-58(68(80)76(69(65)81)42-44(4)5)37-56(49-25-17-11-18-26-49)64(67(79)75-41-43(2)3)59(70(82)83)38-55(48-23-15-10-16-24-48)63-46(7)72(86)90-73(63)87;1-11-2-4-12(5-3-11)15(18)10-16(19)13-6-8-14(17)9-7-13;1-3-11(10-7-5-4-6-8-10)12-9(2)13(15)17-14(12)16;1-4(2)3-5/h9-36,43-44,46,54-60,63-66H,8,37-42H2,1-7H3,(H,75,79)(H,82,83)(H,84,85);2-9,17H,10H2,1H3;4-9,11-12H,3H2,1-2H3;4H,3,5H2,1-2H3.
What are the key properties of 2-[2-[4-[4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)-2,6-diphenylhexyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid;1-(4-hydroxyphenyl)-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;2-methylpropan-1-amine?
2-[2-[4-[4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)-2,6-diphenylhexyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid;1-(4-hydroxyphenyl)-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;2-methylpropan-1-amine has a molecular weight of 1781.16 g/mol, XLogP of 18.34, 38 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-carboxy-6-(4-methyl-2,5-dioxooxolan-3-yl)-3-(2-methylpropylcarbamoyl)-2,6-diphenylhexyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-3-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonyl-4-phenylhexanoic acid;1-(4-hydroxyphenyl)-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(1-phenylpropyl)oxolane-2,5-dione;2-methylpropan-1-amine is sourced from PubChem (CID 158103930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).