methyl-[4-[(3R)-4-oxo-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[[1-(oxoboranylmethyl)piperidine-4-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-phenylbutanoyl]piperidin-1-yl]borinic acid

C57H63B2N7O6S2 — CID 58294260

About methyl-[4-[(3R)-4-oxo-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[[1-(oxoboranylmethyl)piperidine-4-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-phenylbutanoyl]piperidin-1-yl]borinic acid

methyl-[4-[(3R)-4-oxo-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[[1-(oxoboranylmethyl)piperidine-4-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-phenylbutanoyl]piperidin-1-yl]borinic acid (PubChem CID 58294260) has the molecular formula C57H63B2N7O6S2 and a molecular weight of 1027.93 g/mol. Its IUPAC name is methyl-[4-[(3R)-4-oxo-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[[1-(oxoboranylmethyl)piperidine-4-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-phenylbutanoyl]piperidin-1-yl]borinic acid.

Molecular Properties

• Compound Name: methyl-[4-[(3R)-4-oxo-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[[1-(oxoboranylmethyl)piperidine-4-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-phenylbutanoyl]piperidin-1-yl]borinic acid
• PubChem CID: 58294260
• Molecular Formula: C57H63B2N7O6S2
• Molecular Weight: 1027.93 g/mol
• Exact Mass: 1027.45
• IUPAC Name: methyl-[4-[(3R)-4-oxo-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[[1-(oxoboranylmethyl)piperidine-4-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-phenylbutanoyl]piperidin-1-yl]borinic acid
• SMILES: CB(O)N1CCC(C(=O)C[C@@H](C(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)C6CCN(CB=O)CC6)c6ccccc6)s5)cc4)cc3)s2)c2ccccc2)CC1
• InChI: InChI=1S/C57H63B2N7O6S2/c1-59(72)64-32-26-41(27-33-64)49(67)34-46(40-10-4-2-5-11-40)56(69)65-28-8-14-47(65)54-60-35-50(73-54)42-20-16-38(17-21-42)39-18-22-43(23-19-39)51-36-61-55(74-51)48-15-9-29-66(48)57(70)52(44-12-6-3-7-13-44)62-53(68)45-24-30-63(31-25-45)37-58-71/h2-7,10-13,16-23,35-36,41,45-48,52,72H,8-9,14-15,24-34,37H2,1H3,(H,62,68)/t46-,47+,48+,52-/m1/s1
• InChIKey: OOIMDWPWQBTPJU-VSNKMNLLSA-N
• XLogP: 9.07
• TPSA: 156.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.93
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	2
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 methyl-[4-[(3R)-4-oxo-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[[1-(oxoboranylmethyl)piperidine-4-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-phenylbutanoyl]piperidin-1-yl]borinic acid?

The IUPAC name of methyl-[4-[(3R)-4-oxo-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[[1-(oxoboranylmethyl)piperidine-4-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-phenylbutanoyl]piperidin-1-yl]borinic acid (CID 58294260) is methyl-[4-[(3R)-4-oxo-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[[1-(oxoboranylmethyl)piperidine-4-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-phenylbutanoyl]piperidin-1-yl]borinic acid.

What is the SMILES notation for methyl-[4-[(3R)-4-oxo-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[[1-(oxoboranylmethyl)piperidine-4-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-phenylbutanoyl]piperidin-1-yl]borinic acid?

The canonical SMILES for methyl-[4-[(3R)-4-oxo-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[[1-(oxoboranylmethyl)piperidine-4-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-phenylbutanoyl]piperidin-1-yl]borinic acid is CB(O)N1CCC(C(=O)C[C@@H](C(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)C6CCN(CB=O)CC6)c6ccccc6)s5)cc4)cc3)s2)c2ccccc2)CC1.

What is the InChIKey of methyl-[4-[(3R)-4-oxo-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[[1-(oxoboranylmethyl)piperidine-4-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-phenylbutanoyl]piperidin-1-yl]borinic acid?

The InChIKey is OOIMDWPWQBTPJU-VSNKMNLLSA-N. The full InChI is InChI=1S/C57H63B2N7O6S2/c1-59(72)64-32-26-41(27-33-64)49(67)34-46(40-10-4-2-5-11-40)56(69)65-28-8-14-47(65)54-60-35-50(73-54)42-20-16-38(17-21-42)39-18-22-43(23-19-39)51-36-61-55(74-51)48-15-9-29-66(48)57(70)52(44-12-6-3-7-13-44)62-53(68)45-24-30-63(31-25-45)37-58-71/h2-7,10-13,16-23,35-36,41,45-48,52,72H,8-9,14-15,24-34,37H2,1H3,(H,62,68)/t46-,47+,48+,52-/m1/s1.

What are the key properties of methyl-[4-[(3R)-4-oxo-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[[1-(oxoboranylmethyl)piperidine-4-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-phenylbutanoyl]piperidin-1-yl]borinic acid?

methyl-[4-[(3R)-4-oxo-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[[1-(oxoboranylmethyl)piperidine-4-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-phenylbutanoyl]piperidin-1-yl]borinic acid has a molecular weight of 1027.93 g/mol, XLogP of 9.07, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[4-[(3R)-4-oxo-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[[1-(oxoboranylmethyl)piperidine-4-carbonyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-phenylbutanoyl]piperidin-1-yl]borinic acid is sourced from PubChem (CID 58294260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).