1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]piperidine-4-carboxamide

C58H74N8O9 — CID 136949060

About 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]piperidine-4-carboxamide

1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]piperidine-4-carboxamide (PubChem CID 136949060) has the molecular formula C58H74N8O9 and a molecular weight of 1027.28 g/mol. Its IUPAC name is 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]piperidine-4-carboxamide
• PubChem CID: 136949060
• Molecular Formula: C58H74N8O9
• Molecular Weight: 1027.28 g/mol
• Exact Mass: 1026.56
• IUPAC Name: 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]piperidine-4-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)C1CCN(Cc2ccc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)cc2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C58H74N8O9/c1-35(2)28-46(51(69)58(7)34-75-58)60-56(73)48(30-39-16-12-9-13-17-39)62-55(72)47(29-36(3)4)61-54(71)45(23-20-38-14-10-8-11-15-38)59-53(70)41-24-26-65(27-25-41)33-40-18-21-42(22-19-40)66-52(63-64-57(66)74)44-31-43(37(5)6)49(67)32-50(44)68/h8-19,21-22,31-32,35-37,41,45-48,67-68H,20,23-30,33-34H2,1-7H3,(H,59,70)(H,60,73)(H,61,71)(H,62,72)(H,64,74)/t45-,46-,47-,48-,58+/m0/s1
• InChIKey: MMIVEKAKJSVRKD-PKIRAARTSA-N
• XLogP: 6.24
• TPSA: 240.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1027.28
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]piperidine-4-carboxamide?

The IUPAC name of 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]piperidine-4-carboxamide (CID 136949060) is 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]piperidine-4-carboxamide is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)C1CCN(Cc2ccc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)cc2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.

What is the InChIKey of 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]piperidine-4-carboxamide?

The InChIKey is MMIVEKAKJSVRKD-PKIRAARTSA-N. The full InChI is InChI=1S/C58H74N8O9/c1-35(2)28-46(51(69)58(7)34-75-58)60-56(73)48(30-39-16-12-9-13-17-39)62-55(72)47(29-36(3)4)61-54(71)45(23-20-38-14-10-8-11-15-38)59-53(70)41-24-26-65(27-25-41)33-40-18-21-42(22-19-40)66-52(63-64-57(66)74)44-31-43(37(5)6)49(67)32-50(44)68/h8-19,21-22,31-32,35-37,41,45-48,67-68H,20,23-30,33-34H2,1-7H3,(H,59,70)(H,60,73)(H,61,71)(H,62,72)(H,64,74)/t45-,46-,47-,48-,58+/m0/s1.

What are the key properties of 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]piperidine-4-carboxamide?

1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]piperidine-4-carboxamide has a molecular weight of 1027.28 g/mol, XLogP of 6.24, 24 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]-N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 136949060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).