[(R)-[[(2S)-2-[[(2S)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-cyclobutylmethyl]boronic acid

C28H37BBrN3O6 — CID 176661744

IUPAC[(R)-[[(2S)-2-[[(2S)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-cyclobutylmethyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)OCc1ccccc1)C(=O)N[C@H](B(O)O)C1CCC1
InChIInChI=1S/C28H37BBrN3O6/c1-18(2)14-23(27(35)33-25(29(37)38)21-11-7-12-21)31-26(34)24(16-20-10-6-13-22(30)15-20)32-28(36)39-17-19-8-4-3-5-9-19/h3-6,8-10,13,15,18,21,23-25,37-38H,7,11-12,14,16-17H2,1-2H3,(H,31,34)(H,32,36)(H,33,35)/t23-,24-,25-/m0/s1
InChIKeyQGKRCABTZKSENX-SDHOMARFSA-N
MW602.34 g/mol
LogP3.11
Rot. Bonds13

About [(R)-[[(2S)-2-[[(2S)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-cyclobutylmethyl]boronic acid

[(R)-[[(2S)-2-[[(2S)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-cyclobutylmethyl]boronic acid (PubChem CID 176661744) has the molecular formula C28H37BBrN3O6 and a molecular weight of 602.34 g/mol. Its IUPAC name is [(R)-[[(2S)-2-[[(2S)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-cyclobutylmethyl]boronic acid.

Molecular Properties

Compound Name[(R)-[[(2S)-2-[[(2S)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-cyclobutylmethyl]boronic acid
PubChem CID176661744
Molecular FormulaC28H37BBrN3O6
Molecular Weight602.34 g/mol
Exact Mass601.20
IUPAC Name[(R)-[[(2S)-2-[[(2S)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-cyclobutylmethyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)OCc1ccccc1)C(=O)N[C@H](B(O)O)C1CCC1
InChIInChI=1S/C28H37BBrN3O6/c1-18(2)14-23(27(35)33-25(29(37)38)21-11-7-12-21)31-26(34)24(16-20-10-6-13-22(30)15-20)32-28(36)39-17-19-8-4-3-5-9-19/h3-6,8-10,13,15,18,21,23-25,37-38H,7,11-12,14,16-17H2,1-2H3,(H,31,34)(H,32,36)(H,33,35)/t23-,24-,25-/m0/s1
InChIKeyQGKRCABTZKSENX-SDHOMARFSA-N
XLogP3.11
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.34
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[[(2S)-2-[[(2S)-3-(3-chlorophenyl)-2-[(4-chlorophenyl)methoxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropyl]boronic acid
CID 176661750
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
CID 67335724
CID 67335724
benzyl N-[(2S)-4-methyl-1-[[(1S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxocyclohexyl]amino]-1-oxopentan-2-yl]carbamate
CID 10627712
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
[(1R)-2-methyl-1-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propyl]boronic acid
CID 176661845
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-(2-methylpropanoylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10816585
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 102330816
benzyl (4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2,3-dioxo-5-phenylpentanoate
CID 90663135
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 162645637
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-(3-acetylanilino)-5-methyl-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 162651583
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14237530

Frequently Asked Questions

What is the IUPAC name of [(R)-[[(2S)-2-[[(2S)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-cyclobutylmethyl]boronic acid?
The IUPAC name of [(R)-[[(2S)-2-[[(2S)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-cyclobutylmethyl]boronic acid (CID 176661744) is [(R)-[[(2S)-2-[[(2S)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-cyclobutylmethyl]boronic acid.
What is the SMILES notation for [(R)-[[(2S)-2-[[(2S)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-cyclobutylmethyl]boronic acid?
The canonical SMILES for [(R)-[[(2S)-2-[[(2S)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-cyclobutylmethyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)OCc1ccccc1)C(=O)N[C@H](B(O)O)C1CCC1.
What is the InChIKey of [(R)-[[(2S)-2-[[(2S)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-cyclobutylmethyl]boronic acid?
The InChIKey is QGKRCABTZKSENX-SDHOMARFSA-N. The full InChI is InChI=1S/C28H37BBrN3O6/c1-18(2)14-23(27(35)33-25(29(37)38)21-11-7-12-21)31-26(34)24(16-20-10-6-13-22(30)15-20)32-28(36)39-17-19-8-4-3-5-9-19/h3-6,8-10,13,15,18,21,23-25,37-38H,7,11-12,14,16-17H2,1-2H3,(H,31,34)(H,32,36)(H,33,35)/t23-,24-,25-/m0/s1.
What are the key properties of [(R)-[[(2S)-2-[[(2S)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-cyclobutylmethyl]boronic acid?
[(R)-[[(2S)-2-[[(2S)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-cyclobutylmethyl]boronic acid has a molecular weight of 602.34 g/mol, XLogP of 3.11, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[[(2S)-2-[[(2S)-3-(3-bromophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-cyclobutylmethyl]boronic acid is sourced from PubChem (CID 176661744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).