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

C30H45BN4O7 — CID 54581440

IUPAC[(1R)-3-methyl-1-[[(5S)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CCC[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)NCc1ccc2ccccc2c1)B(O)O
InChIInChI=1S/C30H45BN4O7/c1-19(2)16-25(31(40)41)35-26(36)13-9-12-24(34-27(37)20(3)33-29(39)42-30(4,5)6)28(38)32-18-21-14-15-22-10-7-8-11-23(22)17-21/h7-8,10-11,14-15,17,19-20,24-25,40-41H,9,12-13,16,18H2,1-6H3,(H,32,38)(H,33,39)(H,34,37)(H,35,36)/t20-,24-,25-/m0/s1
InChIKeyZNIJHHFPAPOJMI-OPXMRZJTSA-N
MW584.52 g/mol
LogP2.57
Rot. Bonds14

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

[(1R)-3-methyl-1-[[(5S)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid (PubChem CID 54581440) has the molecular formula C30H45BN4O7 and a molecular weight of 584.52 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[(5S)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[(5S)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid
PubChem CID54581440
Molecular FormulaC30H45BN4O7
Molecular Weight584.52 g/mol
Exact Mass584.34
IUPAC Name[(1R)-3-methyl-1-[[(5S)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CCC[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)NCc1ccc2ccccc2c1)B(O)O
InChIInChI=1S/C30H45BN4O7/c1-19(2)16-25(31(40)41)35-26(36)13-9-12-24(34-27(37)20(3)33-29(39)42-30(4,5)6)28(38)32-18-21-14-15-22-10-7-8-11-23(22)17-21/h7-8,10-11,14-15,17,19-20,24-25,40-41H,9,12-13,16,18H2,1-6H3,(H,32,38)(H,33,39)(H,34,37)(H,35,36)/t20-,24-,25-/m0/s1
InChIKeyZNIJHHFPAPOJMI-OPXMRZJTSA-N
XLogP2.57
TPSA166.09 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.52
LogP ≤ 52.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[(5S)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid (CID 54581440) is [(1R)-3-methyl-1-[[(5S)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[(5S)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[(5S)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)CCC[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)NCc1ccc2ccccc2c1)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[(5S)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid?
The InChIKey is ZNIJHHFPAPOJMI-OPXMRZJTSA-N. The full InChI is InChI=1S/C30H45BN4O7/c1-19(2)16-25(31(40)41)35-26(36)13-9-12-24(34-27(37)20(3)33-29(39)42-30(4,5)6)28(38)32-18-21-14-15-22-10-7-8-11-23(22)17-21/h7-8,10-11,14-15,17,19-20,24-25,40-41H,9,12-13,16,18H2,1-6H3,(H,32,38)(H,33,39)(H,34,37)(H,35,36)/t20-,24-,25-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[(5S)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[(5S)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid has a molecular weight of 584.52 g/mol, XLogP of 2.57, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[(5S)-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(naphthalen-2-ylmethylamino)-6-oxohexanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 54581440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).