[4-[[[(2S)-2-[[3,5-bis[[(2S)-1-[(4-boronophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]boronic acid

C57H63B3N6O12 — CID 59129602

About [4-[[[(2S)-2-[[3,5-bis[[(2S)-1-[(4-boronophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]boronic acid

[4-[[[(2S)-2-[[3,5-bis[[(2S)-1-[(4-boronophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]boronic acid (PubChem CID 59129602) has the molecular formula C57H63B3N6O12 and a molecular weight of 1056.60 g/mol. Its IUPAC name is [4-[[[(2S)-2-[[3,5-bis[[(2S)-1-[(4-boronophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [4-[[[(2S)-2-[[3,5-bis[[(2S)-1-[(4-boronophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]boronic acid
• PubChem CID: 59129602
• Molecular Formula: C57H63B3N6O12
• Molecular Weight: 1056.60 g/mol
• Exact Mass: 1056.48
• IUPAC Name: [4-[[[(2S)-2-[[3,5-bis[[(2S)-1-[(4-boronophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]boronic acid
• SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(B(O)O)cc1)C1CC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(B(O)O)cc2)CC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(B(O)O)cc2)C1
• InChI: InChI=1S/C57H63B3N6O12/c67-52(64-49(28-37-10-4-1-5-11-37)55(70)61-34-40-16-22-46(23-17-40)58(73)74)43-31-44(53(68)65-50(29-38-12-6-2-7-13-38)56(71)62-35-41-18-24-47(25-19-41)59(75)76)33-45(32-43)54(69)66-51(30-39-14-8-3-9-15-39)57(72)63-36-42-20-26-48(27-21-42)60(77)78/h1-27,43-45,49-51,73-78H,28-36H2,(H,61,70)(H,62,71)(H,63,72)(H,64,67)(H,65,68)(H,66,69)/t43?,44?,45?,49-,50-,51-/m0/s1
• InChIKey: SAPARIIAKZHJTF-JPIUDSNXSA-N
• XLogP: -0.81
• TPSA: 295.98 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.60
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[[(2S)-2-[[3,5-bis[[(2S)-1-[(4-boronophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]boronic acid?

The IUPAC name of [4-[[[(2S)-2-[[3,5-bis[[(2S)-1-[(4-boronophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]boronic acid (CID 59129602) is [4-[[[(2S)-2-[[3,5-bis[[(2S)-1-[(4-boronophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]boronic acid.

What is the SMILES notation for [4-[[[(2S)-2-[[3,5-bis[[(2S)-1-[(4-boronophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]boronic acid?

The canonical SMILES for [4-[[[(2S)-2-[[3,5-bis[[(2S)-1-[(4-boronophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]boronic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(B(O)O)cc1)C1CC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(B(O)O)cc2)CC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(B(O)O)cc2)C1.

What is the InChIKey of [4-[[[(2S)-2-[[3,5-bis[[(2S)-1-[(4-boronophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]boronic acid?

The InChIKey is SAPARIIAKZHJTF-JPIUDSNXSA-N. The full InChI is InChI=1S/C57H63B3N6O12/c67-52(64-49(28-37-10-4-1-5-11-37)55(70)61-34-40-16-22-46(23-17-40)58(73)74)43-31-44(53(68)65-50(29-38-12-6-2-7-13-38)56(71)62-35-41-18-24-47(25-19-41)59(75)76)33-45(32-43)54(69)66-51(30-39-14-8-3-9-15-39)57(72)63-36-42-20-26-48(27-21-42)60(77)78/h1-27,43-45,49-51,73-78H,28-36H2,(H,61,70)(H,62,71)(H,63,72)(H,64,67)(H,65,68)(H,66,69)/t43?,44?,45?,49-,50-,51-/m0/s1.

What are the key properties of [4-[[[(2S)-2-[[3,5-bis[[(2S)-1-[(4-boronophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]boronic acid?

[4-[[[(2S)-2-[[3,5-bis[[(2S)-1-[(4-boronophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]boronic acid has a molecular weight of 1056.60 g/mol, XLogP of -0.81, 24 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[(2S)-2-[[3,5-bis[[(2S)-1-[(4-boronophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 59129602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).