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;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(2-methyloctadecyl)oxolane-2,5-dione;2-methylpropan-1-amine

C162H269N3O22 — CID 157497567

About 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;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(2-methyloctadecyl)oxolane-2,5-dione;2-methylpropan-1-amine

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;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(2-methyloctadecyl)oxolane-2,5-dione;2-methylpropan-1-amine (PubChem CID 157497567) has the molecular formula C162H269N3O22 and a molecular weight of 2610.93 g/mol. Its IUPAC name is 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;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(2-methyloctadecyl)oxolane-2,5-dione;2-methylpropan-1-amine.

Molecular Properties

• Compound Name: 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;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(2-methyloctadecyl)oxolane-2,5-dione;2-methylpropan-1-amine
• PubChem CID: 157497567
• Molecular Formula: C162H269N3O22
• Molecular Weight: 2610.93 g/mol
• Exact Mass: 2609.00
• IUPAC Name: 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;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(2-methyloctadecyl)oxolane-2,5-dione;2-methylpropan-1-amine
• SMILES: CC(C)CN.CCCCCCCCCCCCCCCCC(C)CC(C(=O)OCCOc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(C(=O)O)C(CCCCCCCCCCCCCCCC)CC1C(=O)N(CC(C)C)C(=O)C1C(CCCCCCCCCCCCCCCC)CC(C(=O)NCC(C)C)C(C(=O)O)C(CCCCCCCCCCCCCCCC)CC1C(=O)OC(=O)C1C.CCCCCCCCCCCCCCCCC(C)CC1C(=O)OC(=O)C1C.Cc1ccc(C(=O)CC(=O)c2ccc(OCCO)cc2)cc1
• InChI: InChI=1S/C116H196N2O15.C24H44O3.C18H18O4.C4H11N/c1-12-16-20-24-28-32-36-40-44-48-52-56-60-64-68-92(10)82-103(115(129)132-81-80-131-99-78-76-95(77-79-99)105(120)86-104(119)94-74-72-91(9)73-75-94)108(113(126)127)98(71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-4)85-102-106(111(123)118(110(102)122)88-90(7)8)96(69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-2)84-101(109(121)117-87-89(5)6)107(112(124)125)97(83-100-93(11)114(128)133-116(100)130)70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-3;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(2)19-22-21(3)23(25)27-24(22)26;1-13-2-4-14(5-3-13)17(20)12-18(21)15-6-8-16(9-7-15)22-11-10-19;1-4(2)3-5/h72-79,89-90,92-93,96-98,100-103,106-108H,12-71,80-88H2,1-11H3,(H,117,121)(H,124,125)(H,126,127);20-22H,4-19H2,1-3H3;2-9,19H,10-12H2,1H3;4H,3,5H2,1-2H3
• InChIKey: BYAAEPTYMRVZLU-UHFFFAOYSA-N
• XLogP: 41.55
• TPSA: 387.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 114
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2610.93
LogP ≤ 5	41.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

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'}

Frequently Asked Questions

What is the IUPAC name of 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;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(2-methyloctadecyl)oxolane-2,5-dione;2-methylpropan-1-amine?

The IUPAC name of 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;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(2-methyloctadecyl)oxolane-2,5-dione;2-methylpropan-1-amine (CID 157497567) is 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;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(2-methyloctadecyl)oxolane-2,5-dione;2-methylpropan-1-amine.

What is the SMILES notation for 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;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(2-methyloctadecyl)oxolane-2,5-dione;2-methylpropan-1-amine?

The canonical SMILES for 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;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(2-methyloctadecyl)oxolane-2,5-dione;2-methylpropan-1-amine is CC(C)CN.CCCCCCCCCCCCCCCCC(C)CC(C(=O)OCCOc1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1)C(C(=O)O)C(CCCCCCCCCCCCCCCC)CC1C(=O)N(CC(C)C)C(=O)C1C(CCCCCCCCCCCCCCCC)CC(C(=O)NCC(C)C)C(C(=O)O)C(CCCCCCCCCCCCCCCC)CC1C(=O)OC(=O)C1C.CCCCCCCCCCCCCCCCC(C)CC1C(=O)OC(=O)C1C.Cc1ccc(C(=O)CC(=O)c2ccc(OCCO)cc2)cc1.

What is the InChIKey of 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;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(2-methyloctadecyl)oxolane-2,5-dione;2-methylpropan-1-amine?

The InChIKey is BYAAEPTYMRVZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H196N2O15.C24H44O3.C18H18O4.C4H11N/c1-12-16-20-24-28-32-36-40-44-48-52-56-60-64-68-92(10)82-103(115(129)132-81-80-131-99-78-76-95(77-79-99)105(120)86-104(119)94-74-72-91(9)73-75-94)108(113(126)127)98(71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-4)85-102-106(111(123)118(110(102)122)88-90(7)8)96(69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-2)84-101(109(121)117-87-89(5)6)107(112(124)125)97(83-100-93(11)114(128)133-116(100)130)70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-3;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(2)19-22-21(3)23(25)27-24(22)26;1-13-2-4-14(5-3-13)17(20)12-18(21)15-6-8-16(9-7-15)22-11-10-19;1-4(2)3-5/h72-79,89-90,92-93,96-98,100-103,106-108H,12-71,80-88H2,1-11H3,(H,117,121)(H,124,125)(H,126,127);20-22H,4-19H2,1-3H3;2-9,19H,10-12H2,1H3;4H,3,5H2,1-2H3.

What are the key properties of 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;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(2-methyloctadecyl)oxolane-2,5-dione;2-methylpropan-1-amine?

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;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(2-methyloctadecyl)oxolane-2,5-dione;2-methylpropan-1-amine has a molecular weight of 2610.93 g/mol, XLogP of 41.55, 114 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 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;1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methylphenyl)propane-1,3-dione;3-methyl-4-(2-methyloctadecyl)oxolane-2,5-dione;2-methylpropan-1-amine is sourced from PubChem (CID 157497567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).