(5R)-5-[2-[4-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;(5R)-5-[2-[4-[N-hydroxy-C-[(2S)-2-methylpiperidin-1-yl]carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-oxopiperidin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C110H111FN22O21 — CID 158002239

About (5R)-5-[2-[4-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;(5R)-5-[2-[4-[N-hydroxy-C-[(2S)-2-methylpiperidin-1-yl]carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-oxopiperidin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

(5R)-5-[2-[4-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;(5R)-5-[2-[4-[N-hydroxy-C-[(2S)-2-methylpiperidin-1-yl]carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-oxopiperidin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 158002239) has the molecular formula C110H111FN22O21 and a molecular weight of 2096.23 g/mol. Its IUPAC name is (5R)-5-[2-[4-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;(5R)-5-[2-[4-[N-hydroxy-C-[(2S)-2-methylpiperidin-1-yl]carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-oxopiperidin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[2-[4-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;(5R)-5-[2-[4-[N-hydroxy-C-[(2S)-2-methylpiperidin-1-yl]carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-oxopiperidin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 158002239
• Molecular Formula: C110H111FN22O21
• Molecular Weight: 2096.23 g/mol
• Exact Mass: 2094.83
• IUPAC Name: (5R)-5-[2-[4-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;(5R)-5-[2-[4-[N-hydroxy-C-[(2S)-2-methylpiperidin-1-yl]carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-oxopiperidin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• SMILES: CCN1CCN(C(=NO)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=NO)N4CCC(=O)CC4)cc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=NO)N4CCCC[C@@H]4C)cc3)NC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3cncc(NC(=O)C4CCN(C)CC4)c3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C28H30N6O5.C28H29N5O5.C27H27FN6O5.C27H25N5O6/c1-3-32-12-14-33(15-13-32)24(31-38)20-6-4-19(5-7-20)10-11-28(26(36)29-27(37)30-28)18-34-17-21-8-9-22(39-2)16-23(21)25(34)35;1-18-5-3-4-14-33(18)24(31-37)20-8-6-19(7-9-20)12-13-28(26(35)29-27(36)30-28)17-32-16-21-10-11-22(38-2)15-23(21)25(32)34;1-33-9-6-17(7-10-33)23(35)30-19-11-16(12-29-13-19)5-8-27(25(37)31-26(38)32-27)15-34-14-18-3-4-20(39-2)22(28)21(18)24(34)36;1-38-21-7-6-19-15-32(24(34)22(19)14-21)16-27(25(35)28-26(36)29-27)11-8-17-2-4-18(5-3-17)23(30-37)31-12-9-20(33)10-13-31/h4-9,16,38H,3,12-15,17-18H2,1-2H3,(H2,29,30,36,37);6-11,15,18,37H,3-5,14,16-17H2,1-2H3,(H2,29,30,35,36);3-4,11-13,17H,6-7,9-10,14-15H2,1-2H3,(H,30,35)(H2,31,32,37,38);2-7,14,37H,9-10,12-13,15-16H2,1H3,(H2,28,29,35,36)/t28-;18-,28+;2*27-/m1011/s1
• InChIKey: FDWHZBQCIHVOSY-SSMPYJLESA-N
• XLogP: 5.52
• TPSA: 523.99 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2096.23
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-[4-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;(5R)-5-[2-[4-[N-hydroxy-C-[(2S)-2-methylpiperidin-1-yl]carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-oxopiperidin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[2-[4-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;(5R)-5-[2-[4-[N-hydroxy-C-[(2S)-2-methylpiperidin-1-yl]carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-oxopiperidin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 158002239) is (5R)-5-[2-[4-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;(5R)-5-[2-[4-[N-hydroxy-C-[(2S)-2-methylpiperidin-1-yl]carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-oxopiperidin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[2-[4-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;(5R)-5-[2-[4-[N-hydroxy-C-[(2S)-2-methylpiperidin-1-yl]carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-oxopiperidin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[2-[4-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;(5R)-5-[2-[4-[N-hydroxy-C-[(2S)-2-methylpiperidin-1-yl]carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-oxopiperidin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is CCN1CCN(C(=NO)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=NO)N4CCC(=O)CC4)cc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=NO)N4CCCC[C@@H]4C)cc3)NC(=O)NC1=O)C2.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3cncc(NC(=O)C4CCN(C)CC4)c3)NC(=O)NC1=O)C2.

What is the InChIKey of (5R)-5-[2-[4-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;(5R)-5-[2-[4-[N-hydroxy-C-[(2S)-2-methylpiperidin-1-yl]carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-oxopiperidin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is FDWHZBQCIHVOSY-SSMPYJLESA-N. The full InChI is InChI=1S/C28H30N6O5.C28H29N5O5.C27H27FN6O5.C27H25N5O6/c1-3-32-12-14-33(15-13-32)24(31-38)20-6-4-19(5-7-20)10-11-28(26(36)29-27(37)30-28)18-34-17-21-8-9-22(39-2)16-23(21)25(34)35;1-18-5-3-4-14-33(18)24(31-37)20-8-6-19(7-9-20)12-13-28(26(35)29-27(36)30-28)17-32-16-21-10-11-22(38-2)15-23(21)25(32)34;1-33-9-6-17(7-10-33)23(35)30-19-11-16(12-29-13-19)5-8-27(25(37)31-26(38)32-27)15-34-14-18-3-4-20(39-2)22(28)21(18)24(34)36;1-38-21-7-6-19-15-32(24(34)22(19)14-21)16-27(25(35)28-26(36)29-27)11-8-17-2-4-18(5-3-17)23(30-37)31-12-9-20(33)10-13-31/h4-9,16,38H,3,12-15,17-18H2,1-2H3,(H2,29,30,36,37);6-11,15,18,37H,3-5,14,16-17H2,1-2H3,(H2,29,30,35,36);3-4,11-13,17H,6-7,9-10,14-15H2,1-2H3,(H,30,35)(H2,31,32,37,38);2-7,14,37H,9-10,12-13,15-16H2,1H3,(H2,28,29,35,36)/t28-;18-,28+;2*27-/m1011/s1.

What are the key properties of (5R)-5-[2-[4-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;(5R)-5-[2-[4-[N-hydroxy-C-[(2S)-2-methylpiperidin-1-yl]carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-oxopiperidin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

(5R)-5-[2-[4-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;(5R)-5-[2-[4-[N-hydroxy-C-[(2S)-2-methylpiperidin-1-yl]carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-oxopiperidin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 2096.23 g/mol, XLogP of 5.52, 18 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-[4-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;(5R)-5-[2-[4-[N-hydroxy-C-[(2S)-2-methylpiperidin-1-yl]carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-oxopiperidin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 158002239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).