(2S)-2-[[(2S)-2-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]acetyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-1-[[(2R,4S)-1-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide

C58H77N9O9 — CID 144970477

About (2S)-2-[[(2S)-2-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]acetyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-1-[[(2R,4S)-1-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide

(2S)-2-[[(2S)-2-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]acetyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-1-[[(2R,4S)-1-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide (PubChem CID 144970477) has the molecular formula C58H77N9O9 and a molecular weight of 1044.31 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]acetyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-1-[[(2R,4S)-1-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]acetyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-1-[[(2R,4S)-1-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide
• PubChem CID: 144970477
• Molecular Formula: C58H77N9O9
• Molecular Weight: 1044.31 g/mol
• Exact Mass: 1043.58
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]acetyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-1-[[(2R,4S)-1-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCN(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@H](C)CO
• InChI: InChI=1S/C58H77N9O9/c1-36(2)28-47(53(72)39(7)35-68)60-57(75)49(30-41-16-12-9-13-17-41)62-56(74)48(29-37(3)4)61-55(73)46(23-20-40-14-10-8-11-15-40)59-52(71)34-66-26-24-65(25-27-66)33-42-18-21-43(22-19-42)67-54(63-64-58(67)76)45-31-44(38(5)6)50(69)32-51(45)70/h8-19,21-22,31-32,36-39,46-49,68-70H,20,23-30,33-35H2,1-7H3,(H,59,71)(H,60,75)(H,61,73)(H,62,74)(H,64,76)/t39-,46+,47+,48+,49+/m1/s1
• InChIKey: WRZYOSQFVMYPRE-UZMMLILQSA-N
• XLogP: 4.98
• TPSA: 251.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.31
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]acetyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-1-[[(2R,4S)-1-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]acetyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-1-[[(2R,4S)-1-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide (CID 144970477) is (2S)-2-[[(2S)-2-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]acetyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-1-[[(2R,4S)-1-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]acetyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-1-[[(2R,4S)-1-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]acetyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-1-[[(2R,4S)-1-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCN(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@H](C)CO.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]acetyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-1-[[(2R,4S)-1-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide?

The InChIKey is WRZYOSQFVMYPRE-UZMMLILQSA-N. The full InChI is InChI=1S/C58H77N9O9/c1-36(2)28-47(53(72)39(7)35-68)60-57(75)49(30-41-16-12-9-13-17-41)62-56(74)48(29-37(3)4)61-55(73)46(23-20-40-14-10-8-11-15-40)59-52(71)34-66-26-24-65(25-27-66)33-42-18-21-43(22-19-42)67-54(63-64-58(67)76)45-31-44(38(5)6)50(69)32-51(45)70/h8-19,21-22,31-32,36-39,46-49,68-70H,20,23-30,33-35H2,1-7H3,(H,59,71)(H,60,75)(H,61,73)(H,62,74)(H,64,76)/t39-,46+,47+,48+,49+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]acetyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-1-[[(2R,4S)-1-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide?

(2S)-2-[[(2S)-2-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]acetyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-1-[[(2R,4S)-1-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide has a molecular weight of 1044.31 g/mol, XLogP of 4.98, 26 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]acetyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-1-[[(2R,4S)-1-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 144970477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).