[(1R)-1-[[(2S)-2-[[(2S)-2-(isoquinoline-1-carbonylamino)-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid

C34H39BN4O7 — CID 52949953

IUPAC[(1R)-1-[[(2S)-2-[[(2S)-2-(isoquinoline-1-carbonylamino)-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid
SMILESCOc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c2nccc3ccccc23)C(C)C)B(O)O)cc1
InChIInChI=1S/C34H39BN4O7/c1-21(2)30(33(41)38-29(35(43)44)20-23-11-15-26(46-4)16-12-23)39-32(40)28(19-22-9-13-25(45-3)14-10-22)37-34(42)31-27-8-6-5-7-24(27)17-18-36-31/h5-18,21,28-30,43-44H,19-20H2,1-4H3,(H,37,42)(H,38,41)(H,39,40)/t28-,29-,30-/m0/s1
InChIKeyZOWPUUGVAIZMSR-DTXPUJKBSA-N
MW626.52 g/mol
LogP2.47
Rot. Bonds14

About [(1R)-1-[[(2S)-2-[[(2S)-2-(isoquinoline-1-carbonylamino)-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid

[(1R)-1-[[(2S)-2-[[(2S)-2-(isoquinoline-1-carbonylamino)-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid (PubChem CID 52949953) has the molecular formula C34H39BN4O7 and a molecular weight of 626.52 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[[(2S)-2-(isoquinoline-1-carbonylamino)-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-[[(2S)-2-(isoquinoline-1-carbonylamino)-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid
PubChem CID52949953
Molecular FormulaC34H39BN4O7
Molecular Weight626.52 g/mol
Exact Mass626.29
IUPAC Name[(1R)-1-[[(2S)-2-[[(2S)-2-(isoquinoline-1-carbonylamino)-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid
SMILESCOc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c2nccc3ccccc23)C(C)C)B(O)O)cc1
InChIInChI=1S/C34H39BN4O7/c1-21(2)30(33(41)38-29(35(43)44)20-23-11-15-26(46-4)16-12-23)39-32(40)28(19-22-9-13-25(45-3)14-10-22)37-34(42)31-27-8-6-5-7-24(27)17-18-36-31/h5-18,21,28-30,43-44H,19-20H2,1-4H3,(H,37,42)(H,38,41)(H,39,40)/t28-,29-,30-/m0/s1
InChIKeyZOWPUUGVAIZMSR-DTXPUJKBSA-N
XLogP2.47
TPSA159.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.52
LogP ≤ 52.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-[[(2S)-2-(isoquinoline-1-carbonylamino)-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-[[(2S)-2-(isoquinoline-1-carbonylamino)-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid (CID 52949953) is [(1R)-1-[[(2S)-2-[[(2S)-2-(isoquinoline-1-carbonylamino)-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-[[(2S)-2-(isoquinoline-1-carbonylamino)-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-[[(2S)-2-(isoquinoline-1-carbonylamino)-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid is COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c2nccc3ccccc23)C(C)C)B(O)O)cc1.
What is the InChIKey of [(1R)-1-[[(2S)-2-[[(2S)-2-(isoquinoline-1-carbonylamino)-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid?
The InChIKey is ZOWPUUGVAIZMSR-DTXPUJKBSA-N. The full InChI is InChI=1S/C34H39BN4O7/c1-21(2)30(33(41)38-29(35(43)44)20-23-11-15-26(46-4)16-12-23)39-32(40)28(19-22-9-13-25(45-3)14-10-22)37-34(42)31-27-8-6-5-7-24(27)17-18-36-31/h5-18,21,28-30,43-44H,19-20H2,1-4H3,(H,37,42)(H,38,41)(H,39,40)/t28-,29-,30-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-[[(2S)-2-(isoquinoline-1-carbonylamino)-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid?
[(1R)-1-[[(2S)-2-[[(2S)-2-(isoquinoline-1-carbonylamino)-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid has a molecular weight of 626.52 g/mol, XLogP of 2.47, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-[[(2S)-2-(isoquinoline-1-carbonylamino)-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid is sourced from PubChem (CID 52949953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).