[(1R)-1-[[(2S)-2-[[(2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid

C25H44BN3O6 — CID 58657712

IUPAC[(1R)-1-[[(2S)-2-[[(2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)B(O)O
InChIInChI=1S/C25H44BN3O6/c1-16(2)12-20(24(31)29-22(26(33)34)14-18(5)6)27-23(30)21(13-17(3)4)28-25(32)35-15-19-10-8-7-9-11-19/h7-11,16-18,20-23,27,30,33-34H,12-15H2,1-6H3,(H,28,32)(H,29,31)/t20-,21-,22-,23?/m0/s1
InChIKeyMFYFHRPABUQDTI-FDWBJODVSA-N
MW493.45 g/mol
LogP2.19
Rot. Bonds15

About [(1R)-1-[[(2S)-2-[[(2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-2-[[(2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 58657712) has the molecular formula C25H44BN3O6 and a molecular weight of 493.45 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[[(2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-[[(2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID58657712
Molecular FormulaC25H44BN3O6
Molecular Weight493.45 g/mol
Exact Mass493.33
IUPAC Name[(1R)-1-[[(2S)-2-[[(2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)B(O)O
InChIInChI=1S/C25H44BN3O6/c1-16(2)12-20(24(31)29-22(26(33)34)14-18(5)6)27-23(30)21(13-17(3)4)28-25(32)35-15-19-10-8-7-9-11-19/h7-11,16-18,20-23,27,30,33-34H,12-15H2,1-6H3,(H,28,32)(H,29,31)/t20-,21-,22-,23?/m0/s1
InChIKeyMFYFHRPABUQDTI-FDWBJODVSA-N
XLogP2.19
TPSA140.15 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.45
LogP ≤ 52.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1R)-3-methyl-1-[[(2R,5S)-7-methyl-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]butyl]boronic acid
CID 58546551
benzyl N-[(2S)-1-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 143504523
(2R,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 67735081
benzyl N-[(2S)-1-[(1,1-dimethoxy-4-methylpentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18659604
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
[(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 118989385
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
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
methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 134872317
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
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 [(1R)-1-[[(2S)-2-[[(2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-[[(2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid (CID 58657712) is [(1R)-1-[[(2S)-2-[[(2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-[[(2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-[[(2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-[[(2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is MFYFHRPABUQDTI-FDWBJODVSA-N. The full InChI is InChI=1S/C25H44BN3O6/c1-16(2)12-20(24(31)29-22(26(33)34)14-18(5)6)27-23(30)21(13-17(3)4)28-25(32)35-15-19-10-8-7-9-11-19/h7-11,16-18,20-23,27,30,33-34H,12-15H2,1-6H3,(H,28,32)(H,29,31)/t20-,21-,22-,23?/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-[[(2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-2-[[(2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 493.45 g/mol, XLogP of 2.19, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-[[(2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 58657712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).