[(1R)-1-[[(2S)-2-(cyclohexanecarbonylamino)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid

C25H35BN2O4 — CID 44583090

IUPAC[(1R)-1-[[(2S)-2-(cyclohexanecarbonylamino)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)C1CCCCC1)B(O)O
InChIInChI=1S/C25H35BN2O4/c1-17(2)15-23(26(31)32)28-25(30)22(27-24(29)19-10-4-3-5-11-19)16-20-13-8-12-18-9-6-7-14-21(18)20/h6-9,12-14,17,19,22-23,31-32H,3-5,10-11,15-16H2,1-2H3,(H,27,29)(H,28,30)/t22-,23-/m0/s1
InChIKeyHXCYUPUQQCACPR-GOTSBHOMSA-N
MW438.38 g/mol
LogP2.99
Rot. Bonds9

About [(1R)-1-[[(2S)-2-(cyclohexanecarbonylamino)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-2-(cyclohexanecarbonylamino)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 44583090) has the molecular formula C25H35BN2O4 and a molecular weight of 438.38 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-(cyclohexanecarbonylamino)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-(cyclohexanecarbonylamino)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID44583090
Molecular FormulaC25H35BN2O4
Molecular Weight438.38 g/mol
Exact Mass438.27
IUPAC Name[(1R)-1-[[(2S)-2-(cyclohexanecarbonylamino)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)C1CCCCC1)B(O)O
InChIInChI=1S/C25H35BN2O4/c1-17(2)15-23(26(31)32)28-25(30)22(27-24(29)19-10-4-3-5-11-19)16-20-13-8-12-18-9-6-7-14-21(18)20/h6-9,12-14,17,19,22-23,31-32H,3-5,10-11,15-16H2,1-2H3,(H,27,29)(H,28,30)/t22-,23-/m0/s1
InChIKeyHXCYUPUQQCACPR-GOTSBHOMSA-N
XLogP2.99
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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)-1-[[(2S)-2-(cyclohexanecarbonylamino)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-(cyclohexanecarbonylamino)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid (CID 44583090) is [(1R)-1-[[(2S)-2-(cyclohexanecarbonylamino)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-(cyclohexanecarbonylamino)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-(cyclohexanecarbonylamino)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)C1CCCCC1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-(cyclohexanecarbonylamino)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is HXCYUPUQQCACPR-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H35BN2O4/c1-17(2)15-23(26(31)32)28-25(30)22(27-24(29)19-10-4-3-5-11-19)16-20-13-8-12-18-9-6-7-14-21(18)20/h6-9,12-14,17,19,22-23,31-32H,3-5,10-11,15-16H2,1-2H3,(H,27,29)(H,28,30)/t22-,23-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-(cyclohexanecarbonylamino)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-2-(cyclohexanecarbonylamino)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 438.38 g/mol, XLogP of 2.99, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-(cyclohexanecarbonylamino)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 44583090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).