[(1R)-3-methyl-1-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(naphthalen-2-ylmethylamino)-5-oxopentanoyl]amino]butyl]boronic acid

C26H38BN3O6 — CID 54581500

IUPAC[(1R)-3-methyl-1-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(naphthalen-2-ylmethylamino)-5-oxopentanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccc2ccccc2c1)B(O)O
InChIInChI=1S/C26H38BN3O6/c1-17(2)14-22(27(34)35)30-23(31)13-12-21(29-25(33)36-26(3,4)5)24(32)28-16-18-10-11-19-8-6-7-9-20(19)15-18/h6-11,15,17,21-22,34-35H,12-14,16H2,1-5H3,(H,28,32)(H,29,33)(H,30,31)/t21-,22-/m0/s1
InChIKeyOIKWTOBQARIBBG-VXKWHMMOSA-N
MW499.42 g/mol
LogP2.67
Rot. Bonds11

About [(1R)-3-methyl-1-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(naphthalen-2-ylmethylamino)-5-oxopentanoyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(naphthalen-2-ylmethylamino)-5-oxopentanoyl]amino]butyl]boronic acid (PubChem CID 54581500) has the molecular formula C26H38BN3O6 and a molecular weight of 499.42 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(naphthalen-2-ylmethylamino)-5-oxopentanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(naphthalen-2-ylmethylamino)-5-oxopentanoyl]amino]butyl]boronic acid
PubChem CID54581500
Molecular FormulaC26H38BN3O6
Molecular Weight499.42 g/mol
Exact Mass499.29
IUPAC Name[(1R)-3-methyl-1-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(naphthalen-2-ylmethylamino)-5-oxopentanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccc2ccccc2c1)B(O)O
InChIInChI=1S/C26H38BN3O6/c1-17(2)14-22(27(34)35)30-23(31)13-12-21(29-25(33)36-26(3,4)5)24(32)28-16-18-10-11-19-8-6-7-9-20(19)15-18/h6-11,15,17,21-22,34-35H,12-14,16H2,1-5H3,(H,28,32)(H,29,33)(H,30,31)/t21-,22-/m0/s1
InChIKeyOIKWTOBQARIBBG-VXKWHMMOSA-N
XLogP2.67
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 52.67
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-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(naphthalen-2-ylmethylamino)-5-oxopentanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(naphthalen-2-ylmethylamino)-5-oxopentanoyl]amino]butyl]boronic acid (CID 54581500) is [(1R)-3-methyl-1-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(naphthalen-2-ylmethylamino)-5-oxopentanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(naphthalen-2-ylmethylamino)-5-oxopentanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(naphthalen-2-ylmethylamino)-5-oxopentanoyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccc2ccccc2c1)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(naphthalen-2-ylmethylamino)-5-oxopentanoyl]amino]butyl]boronic acid?
The InChIKey is OIKWTOBQARIBBG-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H38BN3O6/c1-17(2)14-22(27(34)35)30-23(31)13-12-21(29-25(33)36-26(3,4)5)24(32)28-16-18-10-11-19-8-6-7-9-20(19)15-18/h6-11,15,17,21-22,34-35H,12-14,16H2,1-5H3,(H,28,32)(H,29,33)(H,30,31)/t21-,22-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(naphthalen-2-ylmethylamino)-5-oxopentanoyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(naphthalen-2-ylmethylamino)-5-oxopentanoyl]amino]butyl]boronic acid has a molecular weight of 499.42 g/mol, XLogP of 2.67, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(naphthalen-2-ylmethylamino)-5-oxopentanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 54581500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).