[(1R)-3-methyl-1-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid

C27H40BN3O6 — CID 54587385

IUPAC[(1R)-3-methyl-1-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccc2ccccc2c1)B(O)O
InChIInChI=1S/C27H40BN3O6/c1-18(2)15-23(28(35)36)31-24(32)12-8-11-22(30-26(34)37-27(3,4)5)25(33)29-17-19-13-14-20-9-6-7-10-21(20)16-19/h6-7,9-10,13-14,16,18,22-23,35-36H,8,11-12,15,17H2,1-5H3,(H,29,33)(H,30,34)(H,31,32)/t22-,23-/m0/s1
InChIKeySSACGNXMEBEBDI-GOTSBHOMSA-N
MW513.44 g/mol
LogP3.06
Rot. Bonds12

About [(1R)-3-methyl-1-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid (PubChem CID 54587385) has the molecular formula C27H40BN3O6 and a molecular weight of 513.44 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid
PubChem CID54587385
Molecular FormulaC27H40BN3O6
Molecular Weight513.44 g/mol
Exact Mass513.30
IUPAC Name[(1R)-3-methyl-1-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccc2ccccc2c1)B(O)O
InChIInChI=1S/C27H40BN3O6/c1-18(2)15-23(28(35)36)31-24(32)12-8-11-22(30-26(34)37-27(3,4)5)25(33)29-17-19-13-14-20-9-6-7-10-21(20)16-19/h6-7,9-10,13-14,16,18,22-23,35-36H,8,11-12,15,17H2,1-5H3,(H,29,33)(H,30,34)(H,31,32)/t22-,23-/m0/s1
InChIKeySSACGNXMEBEBDI-GOTSBHOMSA-N
XLogP3.06
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.44
LogP ≤ 53.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-3-methyl-1-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid (CID 54587385) is [(1R)-3-methyl-1-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)CCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccc2ccccc2c1)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid?
The InChIKey is SSACGNXMEBEBDI-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H40BN3O6/c1-18(2)15-23(28(35)36)31-24(32)12-8-11-22(30-26(34)37-27(3,4)5)25(33)29-17-19-13-14-20-9-6-7-10-21(20)16-19/h6-7,9-10,13-14,16,18,22-23,35-36H,8,11-12,15,17H2,1-5H3,(H,29,33)(H,30,34)(H,31,32)/t22-,23-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid has a molecular weight of 513.44 g/mol, XLogP of 3.06, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 54587385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).