(3S)-3-[2-[4-[N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-propan-2-yl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;[2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate

C94H97N17O16 — CID 157201874

About (3S)-3-[2-[4-[N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-propan-2-yl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;[2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate

(3S)-3-[2-[4-[N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-propan-2-yl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;[2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate (PubChem CID 157201874) has the molecular formula C94H97N17O16 and a molecular weight of 1720.91 g/mol. Its IUPAC name is (3S)-3-[2-[4-[N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-propan-2-yl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;[2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: (3S)-3-[2-[4-[N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-propan-2-yl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;[2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate
• PubChem CID: 157201874
• Molecular Formula: C94H97N17O16
• Molecular Weight: 1720.91 g/mol
• Exact Mass: 1719.73
• IUPAC Name: (3S)-3-[2-[4-[N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-propan-2-yl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;[2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4OC(=O)C(C)(C)C)cc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=NO)N4CCCN(C(C)C)CC4)cc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=NO)N4CCCN(C)CC4)cc3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C35H32N6O6.C30H34N6O5.C29H31N5O5/c1-34(2,3)32(44)47-28-13-12-27(24-17-36-40(4)18-24)37-29(28)22-8-6-21(7-9-22)14-15-35(31(43)38-33(45)39-35)20-41-19-23-10-11-25(46-5)16-26(23)30(41)42;1-20(2)34-13-4-14-35(16-15-34)26(33-40)22-7-5-21(6-8-22)11-12-30(28(38)31-29(39)32-30)19-36-18-23-9-10-24(41-3)17-25(23)27(36)37;1-32-12-3-13-33(15-14-32)26(31-38)21-6-4-20(5-7-21)10-11-29(17-25(35)30-28(29)37)19-34-18-22-8-9-23(39-2)16-24(22)27(34)36/h6-13,16-18H,19-20H2,1-5H3,(H2,38,39,43,45);5-10,17,20,40H,4,13-16,18-19H2,1-3H3,(H2,31,32,38,39);4-9,16,38H,3,12-15,17-19H2,1-2H3,(H,30,35,37)/t35-;30-;29-/m111/s1
• InChIKey: AQWUJIOPNKXZIU-PIERAZIUSA-N
• XLogP: 7.04
• TPSA: 386.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1720.91
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

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 (3S)-3-[2-[4-[N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-propan-2-yl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;[2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate?

The IUPAC name of (3S)-3-[2-[4-[N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-propan-2-yl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;[2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate (CID 157201874) is (3S)-3-[2-[4-[N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-propan-2-yl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;[2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate.

What is the SMILES notation for (3S)-3-[2-[4-[N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-propan-2-yl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;[2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate?

The canonical SMILES for (3S)-3-[2-[4-[N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-propan-2-yl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;[2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4OC(=O)C(C)(C)C)cc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=NO)N4CCCN(C(C)C)CC4)cc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=NO)N4CCCN(C)CC4)cc3)CC(=O)NC1=O)C2.

What is the InChIKey of (3S)-3-[2-[4-[N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-propan-2-yl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;[2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate?

The InChIKey is AQWUJIOPNKXZIU-PIERAZIUSA-N. The full InChI is InChI=1S/C35H32N6O6.C30H34N6O5.C29H31N5O5/c1-34(2,3)32(44)47-28-13-12-27(24-17-36-40(4)18-24)37-29(28)22-8-6-21(7-9-22)14-15-35(31(43)38-33(45)39-35)20-41-19-23-10-11-25(46-5)16-26(23)30(41)42;1-20(2)34-13-4-14-35(16-15-34)26(33-40)22-7-5-21(6-8-22)11-12-30(28(38)31-29(39)32-30)19-36-18-23-9-10-24(41-3)17-25(23)27(36)37;1-32-12-3-13-33(15-14-32)26(31-38)21-6-4-20(5-7-21)10-11-29(17-25(35)30-28(29)37)19-34-18-22-8-9-23(39-2)16-24(22)27(34)36/h6-13,16-18H,19-20H2,1-5H3,(H2,38,39,43,45);5-10,17,20,40H,4,13-16,18-19H2,1-3H3,(H2,31,32,38,39);4-9,16,38H,3,12-15,17-19H2,1-2H3,(H,30,35,37)/t35-;30-;29-/m111/s1.

What are the key properties of (3S)-3-[2-[4-[N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-propan-2-yl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;[2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate?

(3S)-3-[2-[4-[N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-propan-2-yl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;[2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate has a molecular weight of 1720.91 g/mol, XLogP of 7.04, 15 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-[4-[N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5R)-5-[2-[4-[N-hydroxy-C-(4-propan-2-yl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;[2-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 157201874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).