[2-cyclopropyl-1-[[2-[(5-phenoxy-2-pyridinyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid

C25H28BN3O6S — CID 77291075

IUPAC[2-cyclopropyl-1-[[2-[(5-phenoxy-2-pyridinyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid
SMILESO=C(NC(CC1CC1)B(O)O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Oc2ccccc2)cn1
InChIInChI=1S/C25H28BN3O6S/c30-25(28-23(26(31)32)16-19-11-12-19)22(15-18-7-3-1-4-8-18)29-36(33,34)24-14-13-21(17-27-24)35-20-9-5-2-6-10-20/h1-10,13-14,17,19,22-23,29,31-32H,11-12,15-16H2,(H,28,30)
InChIKeyWSKIKJIRPPUDRH-UHFFFAOYSA-N
MW509.39 g/mol
LogP2.06
Rot. Bonds12

About [2-cyclopropyl-1-[[2-[(5-phenoxy-2-pyridinyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid

[2-cyclopropyl-1-[[2-[(5-phenoxy-2-pyridinyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid (PubChem CID 77291075) has the molecular formula C25H28BN3O6S and a molecular weight of 509.39 g/mol. Its IUPAC name is [2-cyclopropyl-1-[[2-[(5-phenoxy-2-pyridinyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[2-cyclopropyl-1-[[2-[(5-phenoxy-2-pyridinyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid
PubChem CID77291075
Molecular FormulaC25H28BN3O6S
Molecular Weight509.39 g/mol
Exact Mass509.18
IUPAC Name[2-cyclopropyl-1-[[2-[(5-phenoxy-2-pyridinyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid
SMILESO=C(NC(CC1CC1)B(O)O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Oc2ccccc2)cn1
InChIInChI=1S/C25H28BN3O6S/c30-25(28-23(26(31)32)16-19-11-12-19)22(15-18-7-3-1-4-8-18)29-36(33,34)24-14-13-21(17-27-24)35-20-9-5-2-6-10-20/h1-10,13-14,17,19,22-23,29,31-32H,11-12,15-16H2,(H,28,30)
InChIKeyWSKIKJIRPPUDRH-UHFFFAOYSA-N
XLogP2.06
TPSA137.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.39
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(1R)-2-cyclobutyl-1-[[(2S)-2-[(3-phenoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid
CID 59267346
[(1R)-1-[[(2S)-2-benzyl-3-(5-phenoxypyrazin-2-yl)sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid
CID 58456045
[(1R)-1-[[(2S)-2-benzyl-3-(4-pyridin-3-yloxyphenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid
CID 153232267
[(1R)-1-[[(2R)-2-benzyl-4-oxo-4-(6-phenoxy-3-pyridinyl)butanoyl]amino]-2-cyclobutylethyl]boronic acid
CID 152856233
(2R)-N-hydroxy-2-[(4-phenoxyphenyl)sulfonylamino]-3-pyridin-3-ylpropanamide
CID 10216362
[(1R)-1-[[2-benzyl-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid
CID 157469141
N-cyclopropyl-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891419
(2S)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 30167333
(2R)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 30167334
[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanoyl]amino]butyl]boronic acid
CID 24861288
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(4-phenoxyphenyl)-3-phenylpropanamide
CID 94863245
(2S)-N-[2-(dimethylamino)ethyl]-2-[(5-phenoxy-2-pyridinyl)carbamoylamino]-3-phenylpropanamide
CID 146147668

Frequently Asked Questions

What is the IUPAC name of [2-cyclopropyl-1-[[2-[(5-phenoxy-2-pyridinyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid?
The IUPAC name of [2-cyclopropyl-1-[[2-[(5-phenoxy-2-pyridinyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid (CID 77291075) is [2-cyclopropyl-1-[[2-[(5-phenoxy-2-pyridinyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid.
What is the SMILES notation for [2-cyclopropyl-1-[[2-[(5-phenoxy-2-pyridinyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid?
The canonical SMILES for [2-cyclopropyl-1-[[2-[(5-phenoxy-2-pyridinyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid is O=C(NC(CC1CC1)B(O)O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Oc2ccccc2)cn1.
What is the InChIKey of [2-cyclopropyl-1-[[2-[(5-phenoxy-2-pyridinyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid?
The InChIKey is WSKIKJIRPPUDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BN3O6S/c30-25(28-23(26(31)32)16-19-11-12-19)22(15-18-7-3-1-4-8-18)29-36(33,34)24-14-13-21(17-27-24)35-20-9-5-2-6-10-20/h1-10,13-14,17,19,22-23,29,31-32H,11-12,15-16H2,(H,28,30).
What are the key properties of [2-cyclopropyl-1-[[2-[(5-phenoxy-2-pyridinyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid?
[2-cyclopropyl-1-[[2-[(5-phenoxy-2-pyridinyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid has a molecular weight of 509.39 g/mol, XLogP of 2.06, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopropyl-1-[[2-[(5-phenoxy-2-pyridinyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid is sourced from PubChem (CID 77291075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).