[(1R)-1-[[2-[[(2S)-2-[[(2S)-2-acetamido-2-cyclopentylacetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid

C19H35BN4O6 — CID 177380481

IUPAC[(1R)-1-[[2-[[(2S)-2-[[(2S)-2-acetamido-2-cyclopentylacetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid
SMILESCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)B(O)O)C1CCCC1
InChIInChI=1S/C19H35BN4O6/c1-11(2)9-15(18(27)21-10-16(26)22-12(3)20(29)30)24-19(28)17(23-13(4)25)14-7-5-6-8-14/h11-12,14-15,17,29-30H,5-10H2,1-4H3,(H,21,27)(H,22,26)(H,23,25)(H,24,28)/t12-,15-,17-/m0/s1
InChIKeyUFPPJOIKWTUQMY-NUTKFTJISA-N
MW426.32 g/mol
LogP-1.15
Rot. Bonds11

About [(1R)-1-[[2-[[(2S)-2-[[(2S)-2-acetamido-2-cyclopentylacetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid

[(1R)-1-[[2-[[(2S)-2-[[(2S)-2-acetamido-2-cyclopentylacetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid (PubChem CID 177380481) has the molecular formula C19H35BN4O6 and a molecular weight of 426.32 g/mol. Its IUPAC name is [(1R)-1-[[2-[[(2S)-2-[[(2S)-2-acetamido-2-cyclopentylacetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[2-[[(2S)-2-[[(2S)-2-acetamido-2-cyclopentylacetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid
PubChem CID177380481
Molecular FormulaC19H35BN4O6
Molecular Weight426.32 g/mol
Exact Mass426.26
IUPAC Name[(1R)-1-[[2-[[(2S)-2-[[(2S)-2-acetamido-2-cyclopentylacetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid
SMILESCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)B(O)O)C1CCCC1
InChIInChI=1S/C19H35BN4O6/c1-11(2)9-15(18(27)21-10-16(26)22-12(3)20(29)30)24-19(28)17(23-13(4)25)14-7-5-6-8-14/h11-12,14-15,17,29-30H,5-10H2,1-4H3,(H,21,27)(H,22,26)(H,23,25)(H,24,28)/t12-,15-,17-/m0/s1
InChIKeyUFPPJOIKWTUQMY-NUTKFTJISA-N
XLogP-1.15
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.32
LogP ≤ 5-1.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-1-[[2-[[(2S)-2-[[(2S)-2-acetamido-2-cyclopentylacetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid with MolForge

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Related Compounds

2-acetamido-2-cyclopentyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 134026215
[1-[[2-[(2-acetamido-4-methylpentanoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 142234996
(2S)-2-[(2-acetamidoacetyl)amino]-N-[3-(cyclopropylamino)-2,3-dioxopropyl]-4-methylpentanamide
CID 156887245
(2S)-N-[2-[(4-acetamidocyclohexyl)amino]-2-oxoethyl]-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanamide
CID 130388241
2-acetamido-4-methyl-N-[2-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]pentanamide;ethanamine;methylcyclohexane;propan-2-ol
CID 170598207
2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetic acid
CID 7009642
[(1R)-1-[[2-[[(2S,3S)-2-[[(2S)-2-cyclopentyl-2-[(6-phenylpyridine-2-carbonyl)amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid
CID 177380491
methyl (2S)-2-[(2-acetamido-2-cyclopentylacetyl)amino]propanoate
CID 87040294
(2S)-2-acetamido-N-cyclooctyl-2-cyclopentylacetamide
CID 94491136
2-[[(2S)-2-cyclopentyl-2-(methylamino)acetyl]amino]-N-(1-fluoro-4,5-dioxohexan-3-yl)-4-methylpentanamide
CID 71029306
2-acetamido-2-cyclopentyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 55981326
2-acetamido-2-cyclopentyl-N-(2-phenylethyl)acetamide
CID 51271986

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[2-[[(2S)-2-[[(2S)-2-acetamido-2-cyclopentylacetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid?
The IUPAC name of [(1R)-1-[[2-[[(2S)-2-[[(2S)-2-acetamido-2-cyclopentylacetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid (CID 177380481) is [(1R)-1-[[2-[[(2S)-2-[[(2S)-2-acetamido-2-cyclopentylacetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[2-[[(2S)-2-[[(2S)-2-acetamido-2-cyclopentylacetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[2-[[(2S)-2-[[(2S)-2-acetamido-2-cyclopentylacetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid is CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)B(O)O)C1CCCC1.
What is the InChIKey of [(1R)-1-[[2-[[(2S)-2-[[(2S)-2-acetamido-2-cyclopentylacetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid?
The InChIKey is UFPPJOIKWTUQMY-NUTKFTJISA-N. The full InChI is InChI=1S/C19H35BN4O6/c1-11(2)9-15(18(27)21-10-16(26)22-12(3)20(29)30)24-19(28)17(23-13(4)25)14-7-5-6-8-14/h11-12,14-15,17,29-30H,5-10H2,1-4H3,(H,21,27)(H,22,26)(H,23,25)(H,24,28)/t12-,15-,17-/m0/s1.
What are the key properties of [(1R)-1-[[2-[[(2S)-2-[[(2S)-2-acetamido-2-cyclopentylacetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid?
[(1R)-1-[[2-[[(2S)-2-[[(2S)-2-acetamido-2-cyclopentylacetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid has a molecular weight of 426.32 g/mol, XLogP of -1.15, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[2-[[(2S)-2-[[(2S)-2-acetamido-2-cyclopentylacetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid is sourced from PubChem (CID 177380481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).