(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-[4-(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;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[5-(5,5,5-trifluoro-4-oxopentyl)thiophen-2-yl]ethynyl]pyrrolidine-2,5-dione

C101H86F3N13O21S — CID 159651379

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-[4-(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;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[5-(5,5,5-trifluoro-4-oxopentyl)thiophen-2-yl]ethynyl]pyrrolidine-2,5-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-[4-(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;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[5-(5,5,5-trifluoro-4-oxopentyl)thiophen-2-yl]ethynyl]pyrrolidine-2,5-dione (PubChem CID 159651379) has the molecular formula C101H86F3N13O21S and a molecular weight of 1906.93 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-[4-(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;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[5-(5,5,5-trifluoro-4-oxopentyl)thiophen-2-yl]ethynyl]pyrrolidine-2,5-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-[4-(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;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[5-(5,5,5-trifluoro-4-oxopentyl)thiophen-2-yl]ethynyl]pyrrolidine-2,5-dione
• PubChem CID: 159651379
• Molecular Formula: C101H86F3N13O21S
• Molecular Weight: 1906.93 g/mol
• Exact Mass: 1905.57
• 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-[4-(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;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[5-(5,5,5-trifluoro-4-oxopentyl)thiophen-2-yl]ethynyl]pyrrolidine-2,5-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(CCCC(=O)C(F)(F)F)s3)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#Cc3cnc4ccccc4c3CO)CC(=O)NC1=O)C2
• InChI: InChI=1S/C26H23N5O6.C26H21N3O5.C25H21F3N2O5S.C24H21N3O5/c1-37-18-7-4-16-12-31(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;1-34-18-7-6-17-13-29(24(32)20(17)10-18)15-26(11-23(31)28-25(26)33)9-8-16-12-27-22-5-3-2-4-19(22)21(16)14-30;1-35-16-6-5-15-13-30(22(33)19(15)11-16)14-24(12-21(32)29-23(24)34)10-9-18-8-7-17(36-18)3-2-4-20(31)25(26,27)28;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/h2-7,10H,11-14,27H2,1H3,(H,28,32,34)(H2,29,30,35,36);2-7,10,12,30H,11,13-15H2,1H3,(H,28,31,33);5-8,11H,2-4,12-14H2,1H3,(H,29,32,34);3-6,9-10H,11-13H2,1-2H3,(H2,25,29)(H,26,28,31)/t25-,26-;26-;2*24-/m1111/s1
• InChIKey: MRPOHHFAMKMNOO-JVXUAUSGSA-N
• XLogP: 5.90
• TPSA: 480.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1906.93
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

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-[4-(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;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[5-(5,5,5-trifluoro-4-oxopentyl)thiophen-2-yl]ethynyl]pyrrolidine-2,5-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-[4-(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;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[5-(5,5,5-trifluoro-4-oxopentyl)thiophen-2-yl]ethynyl]pyrrolidine-2,5-dione (CID 159651379) 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-[4-(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;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[5-(5,5,5-trifluoro-4-oxopentyl)thiophen-2-yl]ethynyl]pyrrolidine-2,5-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-[4-(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;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[5-(5,5,5-trifluoro-4-oxopentyl)thiophen-2-yl]ethynyl]pyrrolidine-2,5-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-[4-(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;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[5-(5,5,5-trifluoro-4-oxopentyl)thiophen-2-yl]ethynyl]pyrrolidine-2,5-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(CCCC(=O)C(F)(F)F)s3)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#Cc3cnc4ccccc4c3CO)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-[4-(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;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[5-(5,5,5-trifluoro-4-oxopentyl)thiophen-2-yl]ethynyl]pyrrolidine-2,5-dione?

The InChIKey is MRPOHHFAMKMNOO-JVXUAUSGSA-N. The full InChI is InChI=1S/C26H23N5O6.C26H21N3O5.C25H21F3N2O5S.C24H21N3O5/c1-37-18-7-4-16-12-31(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;1-34-18-7-6-17-13-29(24(32)20(17)10-18)15-26(11-23(31)28-25(26)33)9-8-16-12-27-22-5-3-2-4-19(22)21(16)14-30;1-35-16-6-5-15-13-30(22(33)19(15)11-16)14-24(12-21(32)29-23(24)34)10-9-18-8-7-17(36-18)3-2-4-20(31)25(26,27)28;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/h2-7,10H,11-14,27H2,1H3,(H,28,32,34)(H2,29,30,35,36);2-7,10,12,30H,11,13-15H2,1H3,(H,28,31,33);5-8,11H,2-4,12-14H2,1H3,(H,29,32,34);3-6,9-10H,11-13H2,1-2H3,(H2,25,29)(H,26,28,31)/t25-,26-;26-;2*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-[4-(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;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[5-(5,5,5-trifluoro-4-oxopentyl)thiophen-2-yl]ethynyl]pyrrolidine-2,5-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-[4-(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;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[5-(5,5,5-trifluoro-4-oxopentyl)thiophen-2-yl]ethynyl]pyrrolidine-2,5-dione has a molecular weight of 1906.93 g/mol, XLogP of 5.90, 20 rotatable bonds, 9 hydrogen bond donors, and 24 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-[4-(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;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[5-(5,5,5-trifluoro-4-oxopentyl)thiophen-2-yl]ethynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 159651379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).