(2S)-2-amino-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl-[[2-(2-fluorophenoxy)phenyl]methyl]amino]butanoic acid;N-[(2S)-6-[2-[(4-chlorophenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid;2-(2-fluorophenoxy)benzaldehyde;methane

C70H80BCl2F2N3O10 — CID 167602717

IUPAC(2S)-2-amino-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl-[[2-(2-fluorophenoxy)phenyl]methyl]amino]butanoic acid;N-[(2S)-6-[2-[(4-chlorophenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid;2-(2-fluorophenoxy)benzaldehyde;methane
SMILESC.C.CB(O)N[C@@H](CCCCc1ccccc1OCc1ccc(Cl)cc1)C(=O)OC(C)(C)C.N[C@@H](CCN(Cc1ccccc1OCc1ccc(Cl)cc1)Cc1ccccc1Oc1ccccc1F)C(=O)O.O=Cc1ccccc1Oc1ccccc1F
InChIInChI=1S/C31H30ClFN2O4.C24H33BClNO4.C13H9FO2.2CH4/c32-25-15-13-22(14-16-25)21-38-28-10-4-1-7-23(28)19-35(18-17-27(34)31(36)37)20-24-8-2-5-11-29(24)39-30-12-6-3-9-26(30)33;1-24(2,3)31-23(28)21(27-25(4)29)11-7-5-9-19-10-6-8-12-22(19)30-17-18-13-15-20(26)16-14-18;14-11-6-2-4-8-13(11)16-12-7-3-1-5-10(12)9-15;;/h1-16,27H,17-21,34H2,(H,36,37);6,8,10,12-16,21,27,29H,5,7,9,11,17H2,1-4H3;1-9H;2*1H4/t27-;21-;;;/m00.../s1
InChIKeyJYMVWRDZENROFO-CQRMKEHSSA-N
MW1243.13 g/mol
LogP16.40
Rot. Bonds27

About (2S)-2-amino-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl-[[2-(2-fluorophenoxy)phenyl]methyl]amino]butanoic acid;N-[(2S)-6-[2-[(4-chlorophenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid;2-(2-fluorophenoxy)benzaldehyde;methane

(2S)-2-amino-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl-[[2-(2-fluorophenoxy)phenyl]methyl]amino]butanoic acid;N-[(2S)-6-[2-[(4-chlorophenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid;2-(2-fluorophenoxy)benzaldehyde;methane (PubChem CID 167602717) has the molecular formula C70H80BCl2F2N3O10 and a molecular weight of 1243.13 g/mol. Its IUPAC name is (2S)-2-amino-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl-[[2-(2-fluorophenoxy)phenyl]methyl]amino]butanoic acid;N-[(2S)-6-[2-[(4-chlorophenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid;2-(2-fluorophenoxy)benzaldehyde;methane.

Molecular Properties

Compound Name(2S)-2-amino-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl-[[2-(2-fluorophenoxy)phenyl]methyl]amino]butanoic acid;N-[(2S)-6-[2-[(4-chlorophenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid;2-(2-fluorophenoxy)benzaldehyde;methane
PubChem CID167602717
Molecular FormulaC70H80BCl2F2N3O10
Molecular Weight1243.13 g/mol
Exact Mass1241.53
IUPAC Name(2S)-2-amino-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl-[[2-(2-fluorophenoxy)phenyl]methyl]amino]butanoic acid;N-[(2S)-6-[2-[(4-chlorophenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid;2-(2-fluorophenoxy)benzaldehyde;methane
SMILESC.C.CB(O)N[C@@H](CCCCc1ccccc1OCc1ccc(Cl)cc1)C(=O)OC(C)(C)C.N[C@@H](CCN(Cc1ccccc1OCc1ccc(Cl)cc1)Cc1ccccc1Oc1ccccc1F)C(=O)O.O=Cc1ccccc1Oc1ccccc1F
InChIInChI=1S/C31H30ClFN2O4.C24H33BClNO4.C13H9FO2.2CH4/c32-25-15-13-22(14-16-25)21-38-28-10-4-1-7-23(28)19-35(18-17-27(34)31(36)37)20-24-8-2-5-11-29(24)39-30-12-6-3-9-26(30)33;1-24(2,3)31-23(28)21(27-25(4)29)11-7-5-9-19-10-6-8-12-22(19)30-17-18-13-15-20(26)16-14-18;14-11-6-2-4-8-13(11)16-12-7-3-1-5-10(12)9-15;;/h1-16,27H,17-21,34H2,(H,36,37);6,8,10,12-16,21,27,29H,5,7,9,11,17H2,1-4H3;1-9H;2*1H4/t27-;21-;;;/m00.../s1
InChIKeyJYMVWRDZENROFO-CQRMKEHSSA-N
XLogP16.40
TPSA179.11 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001243.13
LogP ≤ 516.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl-[[2-(2-fluorophenoxy)phenyl]methyl]amino]butanoic acid;N-[(2S)-6-[2-[(4-chlorophenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid;2-(2-fluorophenoxy)benzaldehyde;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl-[[2-(2-fluorophenoxy)phenyl]methyl]amino]butanoic acid;N-[(2S)-6-[2-[(4-chlorophenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid;2-(2-fluorophenoxy)benzaldehyde;methane?
The IUPAC name of (2S)-2-amino-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl-[[2-(2-fluorophenoxy)phenyl]methyl]amino]butanoic acid;N-[(2S)-6-[2-[(4-chlorophenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid;2-(2-fluorophenoxy)benzaldehyde;methane (CID 167602717) is (2S)-2-amino-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl-[[2-(2-fluorophenoxy)phenyl]methyl]amino]butanoic acid;N-[(2S)-6-[2-[(4-chlorophenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid;2-(2-fluorophenoxy)benzaldehyde;methane.
What is the SMILES notation for (2S)-2-amino-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl-[[2-(2-fluorophenoxy)phenyl]methyl]amino]butanoic acid;N-[(2S)-6-[2-[(4-chlorophenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid;2-(2-fluorophenoxy)benzaldehyde;methane?
The canonical SMILES for (2S)-2-amino-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl-[[2-(2-fluorophenoxy)phenyl]methyl]amino]butanoic acid;N-[(2S)-6-[2-[(4-chlorophenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid;2-(2-fluorophenoxy)benzaldehyde;methane is C.C.CB(O)N[C@@H](CCCCc1ccccc1OCc1ccc(Cl)cc1)C(=O)OC(C)(C)C.N[C@@H](CCN(Cc1ccccc1OCc1ccc(Cl)cc1)Cc1ccccc1Oc1ccccc1F)C(=O)O.O=Cc1ccccc1Oc1ccccc1F.
What is the InChIKey of (2S)-2-amino-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl-[[2-(2-fluorophenoxy)phenyl]methyl]amino]butanoic acid;N-[(2S)-6-[2-[(4-chlorophenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid;2-(2-fluorophenoxy)benzaldehyde;methane?
The InChIKey is JYMVWRDZENROFO-CQRMKEHSSA-N. The full InChI is InChI=1S/C31H30ClFN2O4.C24H33BClNO4.C13H9FO2.2CH4/c32-25-15-13-22(14-16-25)21-38-28-10-4-1-7-23(28)19-35(18-17-27(34)31(36)37)20-24-8-2-5-11-29(24)39-30-12-6-3-9-26(30)33;1-24(2,3)31-23(28)21(27-25(4)29)11-7-5-9-19-10-6-8-12-22(19)30-17-18-13-15-20(26)16-14-18;14-11-6-2-4-8-13(11)16-12-7-3-1-5-10(12)9-15;;/h1-16,27H,17-21,34H2,(H,36,37);6,8,10,12-16,21,27,29H,5,7,9,11,17H2,1-4H3;1-9H;2*1H4/t27-;21-;;;/m00.../s1.
What are the key properties of (2S)-2-amino-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl-[[2-(2-fluorophenoxy)phenyl]methyl]amino]butanoic acid;N-[(2S)-6-[2-[(4-chlorophenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid;2-(2-fluorophenoxy)benzaldehyde;methane?
(2S)-2-amino-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl-[[2-(2-fluorophenoxy)phenyl]methyl]amino]butanoic acid;N-[(2S)-6-[2-[(4-chlorophenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid;2-(2-fluorophenoxy)benzaldehyde;methane has a molecular weight of 1243.13 g/mol, XLogP of 16.40, 27 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl-[[2-(2-fluorophenoxy)phenyl]methyl]amino]butanoic acid;N-[(2S)-6-[2-[(4-chlorophenyl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-methylboronamidic acid;2-(2-fluorophenoxy)benzaldehyde;methane is sourced from PubChem (CID 167602717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).