[(1S)-3-methyl-1-[[(2S)-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butyl]boronic acid

C25H36BN5O5 — CID 46227290

IUPAC[(1S)-3-methyl-1-[[(2S)-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)B(O)O
InChIInChI=1S/C25H36BN5O5/c1-16(2)12-19(29-25(34)21-15-27-10-11-28-21)23(32)30-20(14-18-8-6-5-7-9-18)24(33)31-22(26(35)36)13-17(3)4/h5-11,15-17,19-20,22,35-36H,12-14H2,1-4H3,(H,29,34)(H,30,32)(H,31,33)/t19-,20-,22+/m0/s1
InChIKeyFOZWVVJZMJYWRL-JAXLGGSGSA-N
MW497.41 g/mol
LogP0.89
Rot. Bonds13

About [(1S)-3-methyl-1-[[(2S)-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butyl]boronic acid

[(1S)-3-methyl-1-[[(2S)-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butyl]boronic acid (PubChem CID 46227290) has the molecular formula C25H36BN5O5 and a molecular weight of 497.41 g/mol. Its IUPAC name is [(1S)-3-methyl-1-[[(2S)-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1S)-3-methyl-1-[[(2S)-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butyl]boronic acid
PubChem CID46227290
Molecular FormulaC25H36BN5O5
Molecular Weight497.41 g/mol
Exact Mass497.28
IUPAC Name[(1S)-3-methyl-1-[[(2S)-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)B(O)O
InChIInChI=1S/C25H36BN5O5/c1-16(2)12-19(29-25(34)21-15-27-10-11-28-21)23(32)30-20(14-18-8-6-5-7-9-18)24(33)31-22(26(35)36)13-17(3)4/h5-11,15-17,19-20,22,35-36H,12-14H2,1-4H3,(H,29,34)(H,30,32)(H,31,33)/t19-,20-,22+/m0/s1
InChIKeyFOZWVVJZMJYWRL-JAXLGGSGSA-N
XLogP0.89
TPSA153.54 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.41
LogP ≤ 50.89
H-Bond Donors ≤ 55
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 [(1S)-3-methyl-1-[[(2S)-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1S)-3-methyl-1-[[(2S)-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butyl]boronic acid (CID 46227290) is [(1S)-3-methyl-1-[[(2S)-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1S)-3-methyl-1-[[(2S)-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1S)-3-methyl-1-[[(2S)-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)B(O)O.
What is the InChIKey of [(1S)-3-methyl-1-[[(2S)-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butyl]boronic acid?
The InChIKey is FOZWVVJZMJYWRL-JAXLGGSGSA-N. The full InChI is InChI=1S/C25H36BN5O5/c1-16(2)12-19(29-25(34)21-15-27-10-11-28-21)23(32)30-20(14-18-8-6-5-7-9-18)24(33)31-22(26(35)36)13-17(3)4/h5-11,15-17,19-20,22,35-36H,12-14H2,1-4H3,(H,29,34)(H,30,32)(H,31,33)/t19-,20-,22+/m0/s1.
What are the key properties of [(1S)-3-methyl-1-[[(2S)-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butyl]boronic acid?
[(1S)-3-methyl-1-[[(2S)-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butyl]boronic acid has a molecular weight of 497.41 g/mol, XLogP of 0.89, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-methyl-1-[[(2S)-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 46227290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).