[(1R)-1-[[(2S)-2-[[(2S)-2-(isoquinoline-6-carbonylamino)-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid

C34H39BN4O7 — CID 52942679

IUPAC[(1R)-1-[[(2S)-2-[[(2S)-2-(isoquinoline-6-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)c2ccc3cnccc3c2)C(C)C)B(O)O)cc1
InChIInChI=1S/C34H39BN4O7/c1-21(2)31(34(42)38-30(35(43)44)18-23-7-13-28(46-4)14-8-23)39-33(41)29(17-22-5-11-27(45-3)12-6-22)37-32(40)25-9-10-26-20-36-16-15-24(26)19-25/h5-16,19-21,29-31,43-44H,17-18H2,1-4H3,(H,37,40)(H,38,42)(H,39,41)/t29-,30-,31-/m0/s1
InChIKeyLEISFFKCLBZECL-CHQNGUEUSA-N
MW626.52 g/mol
LogP2.47
Rot. Bonds14

About [(1R)-1-[[(2S)-2-[[(2S)-2-(isoquinoline-6-carbonylamino)-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid

[(1R)-1-[[(2S)-2-[[(2S)-2-(isoquinoline-6-carbonylamino)-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid (PubChem CID 52942679) 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-6-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-6-carbonylamino)-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid
PubChem CID52942679
Molecular FormulaC34H39BN4O7
Molecular Weight626.52 g/mol
Exact Mass626.29
IUPAC Name[(1R)-1-[[(2S)-2-[[(2S)-2-(isoquinoline-6-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)c2ccc3cnccc3c2)C(C)C)B(O)O)cc1
InChIInChI=1S/C34H39BN4O7/c1-21(2)31(34(42)38-30(35(43)44)18-23-7-13-28(46-4)14-8-23)39-33(41)29(17-22-5-11-27(45-3)12-6-22)37-32(40)25-9-10-26-20-36-16-15-24(26)19-25/h5-16,19-21,29-31,43-44H,17-18H2,1-4H3,(H,37,40)(H,38,42)(H,39,41)/t29-,30-,31-/m0/s1
InChIKeyLEISFFKCLBZECL-CHQNGUEUSA-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-6-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-6-carbonylamino)-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid (CID 52942679) is [(1R)-1-[[(2S)-2-[[(2S)-2-(isoquinoline-6-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-6-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-6-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)c2ccc3cnccc3c2)C(C)C)B(O)O)cc1.
What is the InChIKey of [(1R)-1-[[(2S)-2-[[(2S)-2-(isoquinoline-6-carbonylamino)-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid?
The InChIKey is LEISFFKCLBZECL-CHQNGUEUSA-N. The full InChI is InChI=1S/C34H39BN4O7/c1-21(2)31(34(42)38-30(35(43)44)18-23-7-13-28(46-4)14-8-23)39-33(41)29(17-22-5-11-27(45-3)12-6-22)37-32(40)25-9-10-26-20-36-16-15-24(26)19-25/h5-16,19-21,29-31,43-44H,17-18H2,1-4H3,(H,37,40)(H,38,42)(H,39,41)/t29-,30-,31-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-[[(2S)-2-(isoquinoline-6-carbonylamino)-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid?
[(1R)-1-[[(2S)-2-[[(2S)-2-(isoquinoline-6-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-6-carbonylamino)-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid is sourced from PubChem (CID 52942679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).