(5S)-5-(aminomethyl)-5-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]imidazolidine-2,4-dione;(3S)-3-[2-[5-(hydroxymethyl)quinolin-3-yl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-4-methylbenzamide;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]imidazolidine-2,4-dione

C111H94N16O24 — CID 159603070

About (5S)-5-(aminomethyl)-5-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]imidazolidine-2,4-dione;(3S)-3-[2-[5-(hydroxymethyl)quinolin-3-yl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-4-methylbenzamide;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]imidazolidine-2,4-dione

(5S)-5-(aminomethyl)-5-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]imidazolidine-2,4-dione;(3S)-3-[2-[5-(hydroxymethyl)quinolin-3-yl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-4-methylbenzamide;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]imidazolidine-2,4-dione (PubChem CID 159603070) has the molecular formula C111H94N16O24 and a molecular weight of 2036.06 g/mol. Its IUPAC name is (5S)-5-(aminomethyl)-5-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]imidazolidine-2,4-dione;(3S)-3-[2-[5-(hydroxymethyl)quinolin-3-yl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-4-methylbenzamide;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-(aminomethyl)-5-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]imidazolidine-2,4-dione;(3S)-3-[2-[5-(hydroxymethyl)quinolin-3-yl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-4-methylbenzamide;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]imidazolidine-2,4-dione
• PubChem CID: 159603070
• Molecular Formula: C111H94N16O24
• Molecular Weight: 2036.06 g/mol
• Exact Mass: 2034.66
• IUPAC Name: (5S)-5-(aminomethyl)-5-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]imidazolidine-2,4-dione;(3S)-3-[2-[5-(hydroxymethyl)quinolin-3-yl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-4-methylbenzamide;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(C(N)=O)ccc3C)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@]4(CN)NC(=O)NC4=O)cc3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)cc3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cnc4cccc(CO)c4c3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C35H29N5O8.C26H23N5O6.C26H21N3O5.C24H21N3O5/c1-47-24-9-5-21-16-39(29(42)26(21)13-24)18-34(15-28(41)36-31(34)44)12-11-20-3-7-23(8-4-20)35(32(45)37-33(46)38-35)19-40-17-22-6-10-25(48-2)14-27(22)30(40)43;1-37-18-7-4-16-12-31(21(33)19(16)10-18)14-25(11-20(32)28-22(25)34)9-8-15-2-5-17(6-3-15)26(13-27)23(35)29-24(36)30-26;1-34-19-6-5-17-13-29(24(32)21(17)10-19)15-26(11-23(31)28-25(26)33)8-7-16-9-20-18(14-30)3-2-4-22(20)27-12-16;1-14-3-4-16(21(25)29)9-15(14)7-8-24(11-20(28)26-23(24)31)13-27-12-17-5-6-18(32-2)10-19(17)22(27)30/h3-10,13-14H,15-19H2,1-2H3,(H,36,41,44)(H2,37,38,45,46);2-7,10H,11-14,27H2,1H3,(H,28,32,34)(H2,29,30,35,36);2-6,9-10,12,30H,11,13-15H2,1H3,(H,28,31,33);3-6,9-10H,11-13H2,1-2H3,(H2,25,29)(H,26,28,31)/t34-,35-;25-,26-;26-;24-/m1111/s1
• InChIKey: MLSQXVGVVHYFSE-KUYYWRSLSA-N
• XLogP: 4.08
• TPSA: 551.01 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2036.06
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(aminomethyl)-5-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]imidazolidine-2,4-dione;(3S)-3-[2-[5-(hydroxymethyl)quinolin-3-yl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-4-methylbenzamide;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]imidazolidine-2,4-dione?

The IUPAC name of (5S)-5-(aminomethyl)-5-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]imidazolidine-2,4-dione;(3S)-3-[2-[5-(hydroxymethyl)quinolin-3-yl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-4-methylbenzamide;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]imidazolidine-2,4-dione (CID 159603070) is (5S)-5-(aminomethyl)-5-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]imidazolidine-2,4-dione;(3S)-3-[2-[5-(hydroxymethyl)quinolin-3-yl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-4-methylbenzamide;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5S)-5-(aminomethyl)-5-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]imidazolidine-2,4-dione;(3S)-3-[2-[5-(hydroxymethyl)quinolin-3-yl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-4-methylbenzamide;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]imidazolidine-2,4-dione?

The canonical SMILES for (5S)-5-(aminomethyl)-5-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]imidazolidine-2,4-dione;(3S)-3-[2-[5-(hydroxymethyl)quinolin-3-yl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-4-methylbenzamide;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc(C(N)=O)ccc3C)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@]4(CN)NC(=O)NC4=O)cc3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)cc3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cnc4cccc(CO)c4c3)CC(=O)NC1=O)C2.

What is the InChIKey of (5S)-5-(aminomethyl)-5-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]imidazolidine-2,4-dione;(3S)-3-[2-[5-(hydroxymethyl)quinolin-3-yl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-4-methylbenzamide;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]imidazolidine-2,4-dione?

The InChIKey is MLSQXVGVVHYFSE-KUYYWRSLSA-N. The full InChI is InChI=1S/C35H29N5O8.C26H23N5O6.C26H21N3O5.C24H21N3O5/c1-47-24-9-5-21-16-39(29(42)26(21)13-24)18-34(15-28(41)36-31(34)44)12-11-20-3-7-23(8-4-20)35(32(45)37-33(46)38-35)19-40-17-22-6-10-25(48-2)14-27(22)30(40)43;1-37-18-7-4-16-12-31(21(33)19(16)10-18)14-25(11-20(32)28-22(25)34)9-8-15-2-5-17(6-3-15)26(13-27)23(35)29-24(36)30-26;1-34-19-6-5-17-13-29(24(32)21(17)10-19)15-26(11-23(31)28-25(26)33)8-7-16-9-20-18(14-30)3-2-4-22(20)27-12-16;1-14-3-4-16(21(25)29)9-15(14)7-8-24(11-20(28)26-23(24)31)13-27-12-17-5-6-18(32-2)10-19(17)22(27)30/h3-10,13-14H,15-19H2,1-2H3,(H,36,41,44)(H2,37,38,45,46);2-7,10H,11-14,27H2,1H3,(H,28,32,34)(H2,29,30,35,36);2-6,9-10,12,30H,11,13-15H2,1H3,(H,28,31,33);3-6,9-10H,11-13H2,1-2H3,(H2,25,29)(H,26,28,31)/t34-,35-;25-,26-;26-;24-/m1111/s1.

What are the key properties of (5S)-5-(aminomethyl)-5-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]imidazolidine-2,4-dione;(3S)-3-[2-[5-(hydroxymethyl)quinolin-3-yl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-4-methylbenzamide;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]imidazolidine-2,4-dione?

(5S)-5-(aminomethyl)-5-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]imidazolidine-2,4-dione;(3S)-3-[2-[5-(hydroxymethyl)quinolin-3-yl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-4-methylbenzamide;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]imidazolidine-2,4-dione has a molecular weight of 2036.06 g/mol, XLogP of 4.08, 20 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(aminomethyl)-5-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]imidazolidine-2,4-dione;(3S)-3-[2-[5-(hydroxymethyl)quinolin-3-yl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-4-methylbenzamide;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 159603070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).