[5-[[(3S)-3-(4-bromophenyl)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoyl]oxymethyl]-4-phenylmethoxy-2-(trifluoromethoxy)phenyl]boronic acid

C41H45BBrF3N4O10 — CID 142583378

IUPAC[5-[[(3S)-3-(4-bromophenyl)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoyl]oxymethyl]-4-phenylmethoxy-2-(trifluoromethoxy)phenyl]boronic acid
SMILESCc1ccnc(N(CCCC(=O)NCC(=O)N[C@@H](CC(=O)OCc2cc(B(O)O)c(OC(F)(F)F)cc2OCc2ccccc2)c2ccc(Br)cc2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C41H45BBrF3N4O10/c1-26-16-17-47-35(19-26)50(39(54)60-40(2,3)4)18-8-11-36(51)48-23-37(52)49-32(28-12-14-30(43)15-13-28)21-38(53)58-25-29-20-31(42(55)56)34(59-41(44,45)46)22-33(29)57-24-27-9-6-5-7-10-27/h5-7,9-10,12-17,19-20,22,32,55-56H,8,11,18,21,23-25H2,1-4H3,(H,48,51)(H,49,52)/t32-/m0/s1
InChIKeyNSCYTJGVKQHAHZ-YTTGMZPUSA-N
MW901.54 g/mol
LogP5.94
Rot. Bonds18

About [5-[[(3S)-3-(4-bromophenyl)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoyl]oxymethyl]-4-phenylmethoxy-2-(trifluoromethoxy)phenyl]boronic acid

[5-[[(3S)-3-(4-bromophenyl)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoyl]oxymethyl]-4-phenylmethoxy-2-(trifluoromethoxy)phenyl]boronic acid (PubChem CID 142583378) has the molecular formula C41H45BBrF3N4O10 and a molecular weight of 901.54 g/mol. Its IUPAC name is [5-[[(3S)-3-(4-bromophenyl)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoyl]oxymethyl]-4-phenylmethoxy-2-(trifluoromethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[5-[[(3S)-3-(4-bromophenyl)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoyl]oxymethyl]-4-phenylmethoxy-2-(trifluoromethoxy)phenyl]boronic acid
PubChem CID142583378
Molecular FormulaC41H45BBrF3N4O10
Molecular Weight901.54 g/mol
Exact Mass900.24
IUPAC Name[5-[[(3S)-3-(4-bromophenyl)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoyl]oxymethyl]-4-phenylmethoxy-2-(trifluoromethoxy)phenyl]boronic acid
SMILESCc1ccnc(N(CCCC(=O)NCC(=O)N[C@@H](CC(=O)OCc2cc(B(O)O)c(OC(F)(F)F)cc2OCc2ccccc2)c2ccc(Br)cc2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C41H45BBrF3N4O10/c1-26-16-17-47-35(19-26)50(39(54)60-40(2,3)4)18-8-11-36(51)48-23-37(52)49-32(28-12-14-30(43)15-13-28)21-38(53)58-25-29-20-31(42(55)56)34(59-41(44,45)46)22-33(29)57-24-27-9-6-5-7-10-27/h5-7,9-10,12-17,19-20,22,32,55-56H,8,11,18,21,23-25H2,1-4H3,(H,48,51)(H,49,52)/t32-/m0/s1
InChIKeyNSCYTJGVKQHAHZ-YTTGMZPUSA-N
XLogP5.94
TPSA185.85 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.54
LogP ≤ 55.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [5-[[(3S)-3-(4-bromophenyl)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoyl]oxymethyl]-4-phenylmethoxy-2-(trifluoromethoxy)phenyl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[[(3S)-3-(4-bromophenyl)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoyl]oxymethyl]-4-phenylmethoxy-2-(trifluoromethoxy)phenyl]boronic acid?
The IUPAC name of [5-[[(3S)-3-(4-bromophenyl)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoyl]oxymethyl]-4-phenylmethoxy-2-(trifluoromethoxy)phenyl]boronic acid (CID 142583378) is [5-[[(3S)-3-(4-bromophenyl)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoyl]oxymethyl]-4-phenylmethoxy-2-(trifluoromethoxy)phenyl]boronic acid.
What is the SMILES notation for [5-[[(3S)-3-(4-bromophenyl)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoyl]oxymethyl]-4-phenylmethoxy-2-(trifluoromethoxy)phenyl]boronic acid?
The canonical SMILES for [5-[[(3S)-3-(4-bromophenyl)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoyl]oxymethyl]-4-phenylmethoxy-2-(trifluoromethoxy)phenyl]boronic acid is Cc1ccnc(N(CCCC(=O)NCC(=O)N[C@@H](CC(=O)OCc2cc(B(O)O)c(OC(F)(F)F)cc2OCc2ccccc2)c2ccc(Br)cc2)C(=O)OC(C)(C)C)c1.
What is the InChIKey of [5-[[(3S)-3-(4-bromophenyl)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoyl]oxymethyl]-4-phenylmethoxy-2-(trifluoromethoxy)phenyl]boronic acid?
The InChIKey is NSCYTJGVKQHAHZ-YTTGMZPUSA-N. The full InChI is InChI=1S/C41H45BBrF3N4O10/c1-26-16-17-47-35(19-26)50(39(54)60-40(2,3)4)18-8-11-36(51)48-23-37(52)49-32(28-12-14-30(43)15-13-28)21-38(53)58-25-29-20-31(42(55)56)34(59-41(44,45)46)22-33(29)57-24-27-9-6-5-7-10-27/h5-7,9-10,12-17,19-20,22,32,55-56H,8,11,18,21,23-25H2,1-4H3,(H,48,51)(H,49,52)/t32-/m0/s1.
What are the key properties of [5-[[(3S)-3-(4-bromophenyl)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoyl]oxymethyl]-4-phenylmethoxy-2-(trifluoromethoxy)phenyl]boronic acid?
[5-[[(3S)-3-(4-bromophenyl)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoyl]oxymethyl]-4-phenylmethoxy-2-(trifluoromethoxy)phenyl]boronic acid has a molecular weight of 901.54 g/mol, XLogP of 5.94, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(3S)-3-(4-bromophenyl)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoyl]oxymethyl]-4-phenylmethoxy-2-(trifluoromethoxy)phenyl]boronic acid is sourced from PubChem (CID 142583378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).