benzyl (2S)-3-(3-bromo-4-methoxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoate;benzyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;sulfane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C82H118B3BrN4O20S4 — CID 158134841

About benzyl (2S)-3-(3-bromo-4-methoxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoate;benzyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;sulfane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

benzyl (2S)-3-(3-bromo-4-methoxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoate;benzyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;sulfane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158134841) has the molecular formula C82H118B3BrN4O20S4 and a molecular weight of 1720.46 g/mol. Its IUPAC name is benzyl (2S)-3-(3-bromo-4-methoxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoate;benzyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;sulfane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: benzyl (2S)-3-(3-bromo-4-methoxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoate;benzyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;sulfane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158134841
• Molecular Formula: C82H118B3BrN4O20S4
• Molecular Weight: 1720.46 g/mol
• Exact Mass: 1718.67
• IUPAC Name: benzyl (2S)-3-(3-bromo-4-methoxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoate;benzyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;sulfane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1B1OC(C)(C)C(C)(C)O1.COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1Br.S.S.S.S
• InChI: InChI=1S/C38H49BN2O9.C32H37BrN2O7.C12H24B2O4.4H2S/c1-36(2,3)48-35(45)41(8)31(23-25-15-18-28(42)19-16-25)33(43)40-30(34(44)47-24-26-13-11-10-12-14-26)22-27-17-20-32(46-9)29(21-27)39-49-37(4,5)38(6,7)50-39;1-32(2,3)42-31(39)35(4)27(19-21-11-14-24(36)15-12-21)29(37)34-26(18-23-13-16-28(40-5)25(33)17-23)30(38)41-20-22-9-7-6-8-10-22;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;;;;/h10-21,30-31,42H,22-24H2,1-9H3,(H,40,43);6-17,26-27,36H,18-20H2,1-5H3,(H,34,37);1-8H3;4*1H2/t30-,31-;26-,27-;;;;;/m00...../s1
• InChIKey: FTFLOXSJBHBNQI-KPFRWTGESA-N
• XLogP: 13.06
• TPSA: 284.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1720.46
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-(3-bromo-4-methoxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoate;benzyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;sulfane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of benzyl (2S)-3-(3-bromo-4-methoxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoate;benzyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;sulfane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158134841) is benzyl (2S)-3-(3-bromo-4-methoxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoate;benzyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;sulfane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for benzyl (2S)-3-(3-bromo-4-methoxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoate;benzyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;sulfane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for benzyl (2S)-3-(3-bromo-4-methoxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoate;benzyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;sulfane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1B1OC(C)(C)C(C)(C)O1.COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1Br.S.S.S.S.

What is the InChIKey of benzyl (2S)-3-(3-bromo-4-methoxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoate;benzyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;sulfane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is FTFLOXSJBHBNQI-KPFRWTGESA-N. The full InChI is InChI=1S/C38H49BN2O9.C32H37BrN2O7.C12H24B2O4.4H2S/c1-36(2,3)48-35(45)41(8)31(23-25-15-18-28(42)19-16-25)33(43)40-30(34(44)47-24-26-13-11-10-12-14-26)22-27-17-20-32(46-9)29(21-27)39-49-37(4,5)38(6,7)50-39;1-32(2,3)42-31(39)35(4)27(19-21-11-14-24(36)15-12-21)29(37)34-26(18-23-13-16-28(40-5)25(33)17-23)30(38)41-20-22-9-7-6-8-10-22;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;;;;/h10-21,30-31,42H,22-24H2,1-9H3,(H,40,43);6-17,26-27,36H,18-20H2,1-5H3,(H,34,37);1-8H3;4*1H2/t30-,31-;26-,27-;;;;;/m00...../s1.

What are the key properties of benzyl (2S)-3-(3-bromo-4-methoxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoate;benzyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;sulfane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

benzyl (2S)-3-(3-bromo-4-methoxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoate;benzyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;sulfane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1720.46 g/mol, XLogP of 13.06, 24 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-3-(3-bromo-4-methoxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoate;benzyl (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;sulfane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158134841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).