(5R)-5-[2-[6-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[6-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-(N-hydroxy-C-morpholin-4-ylcarbonimidoyl)thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C102H105N25O21S2 — CID 161038487

About (5R)-5-[2-[6-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[6-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-(N-hydroxy-C-morpholin-4-ylcarbonimidoyl)thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

(5R)-5-[2-[6-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[6-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-(N-hydroxy-C-morpholin-4-ylcarbonimidoyl)thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 161038487) has the molecular formula C102H105N25O21S2 and a molecular weight of 2081.25 g/mol. Its IUPAC name is (5R)-5-[2-[6-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[6-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-(N-hydroxy-C-morpholin-4-ylcarbonimidoyl)thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[2-[6-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[6-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-(N-hydroxy-C-morpholin-4-ylcarbonimidoyl)thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 161038487
• Molecular Formula: C102H105N25O21S2
• Molecular Weight: 2081.25 g/mol
• Exact Mass: 2079.74
• IUPAC Name: (5R)-5-[2-[6-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[6-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-(N-hydroxy-C-morpholin-4-ylcarbonimidoyl)thiophen-2-yl]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)cn2)CC1.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=NO)N4CCN(C)CC4)nc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=NO)N4CCN(C)CC4)s3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=NO)N4CCOCC4)s3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C27H29N7O5.C26H27N7O5.C25H26N6O5S.C24H23N5O6S/c1-3-32-10-12-33(13-11-32)23(31-38)22-7-4-18(15-28-22)8-9-27(25(36)29-26(37)30-27)17-34-16-19-5-6-20(39-2)14-21(19)24(34)35;1-31-9-11-32(12-10-31)22(30-37)21-6-3-17(14-27-21)7-8-26(24(35)28-25(36)29-26)16-33-15-18-4-5-19(38-2)13-20(18)23(33)34;1-29-9-11-30(12-10-29)21(28-35)20-6-5-18(37-20)7-8-25(23(33)26-24(34)27-25)15-31-14-16-3-4-17(36-2)13-19(16)22(31)32;1-34-16-3-2-15-13-29(21(30)18(15)12-16)14-24(22(31)25-23(32)26-24)7-6-17-4-5-19(36-17)20(27-33)28-8-10-35-11-9-28/h4-7,14-15,38H,3,10-13,16-17H2,1-2H3,(H2,29,30,36,37);3-6,13-14,37H,9-12,15-16H2,1-2H3,(H2,28,29,35,36);3-6,13,35H,9-12,14-15H2,1-2H3,(H2,26,27,33,34);2-5,12,33H,8-11,13-14H2,1H3,(H2,25,26,31,32)/t27-;26-;25-;24-/m1111/s1
• InChIKey: UAOLZOKGFPZPKN-RJPOYRLLSA-N
• XLogP: 2.04
• TPSA: 539.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 17
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2081.25
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

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-[6-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[6-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-(N-hydroxy-C-morpholin-4-ylcarbonimidoyl)thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[2-[6-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[6-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-(N-hydroxy-C-morpholin-4-ylcarbonimidoyl)thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 161038487) is (5R)-5-[2-[6-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[6-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-(N-hydroxy-C-morpholin-4-ylcarbonimidoyl)thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[2-[6-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[6-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-(N-hydroxy-C-morpholin-4-ylcarbonimidoyl)thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[2-[6-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[6-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-(N-hydroxy-C-morpholin-4-ylcarbonimidoyl)thiophen-2-yl]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)cn2)CC1.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=NO)N4CCN(C)CC4)nc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=NO)N4CCN(C)CC4)s3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=NO)N4CCOCC4)s3)NC(=O)NC1=O)C2.

What is the InChIKey of (5R)-5-[2-[6-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[6-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-(N-hydroxy-C-morpholin-4-ylcarbonimidoyl)thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is UAOLZOKGFPZPKN-RJPOYRLLSA-N. The full InChI is InChI=1S/C27H29N7O5.C26H27N7O5.C25H26N6O5S.C24H23N5O6S/c1-3-32-10-12-33(13-11-32)23(31-38)22-7-4-18(15-28-22)8-9-27(25(36)29-26(37)30-27)17-34-16-19-5-6-20(39-2)14-21(19)24(34)35;1-31-9-11-32(12-10-31)22(30-37)21-6-3-17(14-27-21)7-8-26(24(35)28-25(36)29-26)16-33-15-18-4-5-19(38-2)13-20(18)23(33)34;1-29-9-11-30(12-10-29)21(28-35)20-6-5-18(37-20)7-8-25(23(33)26-24(34)27-25)15-31-14-16-3-4-17(36-2)13-19(16)22(31)32;1-34-16-3-2-15-13-29(21(30)18(15)12-16)14-24(22(31)25-23(32)26-24)7-6-17-4-5-19(36-17)20(27-33)28-8-10-35-11-9-28/h4-7,14-15,38H,3,10-13,16-17H2,1-2H3,(H2,29,30,36,37);3-6,13-14,37H,9-12,15-16H2,1-2H3,(H2,28,29,35,36);3-6,13,35H,9-12,14-15H2,1-2H3,(H2,26,27,33,34);2-5,12,33H,8-11,13-14H2,1H3,(H2,25,26,31,32)/t27-;26-;25-;24-/m1111/s1.

What are the key properties of (5R)-5-[2-[6-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[6-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-(N-hydroxy-C-morpholin-4-ylcarbonimidoyl)thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

(5R)-5-[2-[6-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[6-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-(N-hydroxy-C-morpholin-4-ylcarbonimidoyl)thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 2081.25 g/mol, XLogP of 2.04, 17 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-[6-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[6-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-(N-hydroxy-C-morpholin-4-ylcarbonimidoyl)thiophen-2-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 161038487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).