[(1R)-1-[[(2S)-4-(4-butylphenyl)-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid

C26H38BN3O5 — CID 58302020

IUPAC[(1R)-1-[[(2S)-4-(4-butylphenyl)-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCCCCc1ccc(C(=O)C[C@@H](CNC(=O)c2cccn2C)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
InChIInChI=1S/C26H38BN3O5/c1-5-6-8-19-10-12-20(13-11-19)23(31)16-21(17-28-26(33)22-9-7-14-30(22)4)25(32)29-24(27(34)35)15-18(2)3/h7,9-14,18,21,24,34-35H,5-6,8,15-17H2,1-4H3,(H,28,33)(H,29,32)/t21-,24-/m0/s1
InChIKeyKNCNUUDYFCTHQF-URXFXBBRSA-N
MW483.42 g/mol
LogP2.53
Rot. Bonds14

About [(1R)-1-[[(2S)-4-(4-butylphenyl)-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-4-(4-butylphenyl)-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 58302020) has the molecular formula C26H38BN3O5 and a molecular weight of 483.42 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-4-(4-butylphenyl)-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-4-(4-butylphenyl)-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID58302020
Molecular FormulaC26H38BN3O5
Molecular Weight483.42 g/mol
Exact Mass483.29
IUPAC Name[(1R)-1-[[(2S)-4-(4-butylphenyl)-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCCCCc1ccc(C(=O)C[C@@H](CNC(=O)c2cccn2C)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
InChIInChI=1S/C26H38BN3O5/c1-5-6-8-19-10-12-20(13-11-19)23(31)16-21(17-28-26(33)22-9-7-14-30(22)4)25(32)29-24(27(34)35)15-18(2)3/h7,9-14,18,21,24,34-35H,5-6,8,15-17H2,1-4H3,(H,28,33)(H,29,32)/t21-,24-/m0/s1
InChIKeyKNCNUUDYFCTHQF-URXFXBBRSA-N
XLogP2.53
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.42
LogP ≤ 52.53
H-Bond Donors ≤ 54
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)-4-(4-butylphenyl)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]butanoyl]amino]-3-methylbutyl]boronic acid
CID 159930299
[(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-(pyrazol-1-ylmethyl)butanoyl]amino]-3-methylbutyl]boronic acid
CID 58301576
[(1R)-1-[[(2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 58301973
[(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride
CID 162332531
[(1R)-3-methyl-1-[[(2S)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]tridecanoyl]amino]butyl]boronic acid
CID 58301607
[(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid
CID 158525934
1-(4-butylphenyl)-3-methylbutan-1-one
CID 43160107
[(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-methylbutyl]boronic acid
CID 58301733
N-heptan-2-yl-1-methylpyrrole-2-carboxamide
CID 102603550
N-[(2S)-4-(4-butylphenyl)-2-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-4-oxobutyl]-4-(2H-tetrazol-5-yl)benzamide
CID 58301727
[(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid
CID 161331191
[(1R)-1-[[(2S,3R)-2-[(4-butylbenzoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutoxy]boronic acid
CID 142779704

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-4-(4-butylphenyl)-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-4-(4-butylphenyl)-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid (CID 58302020) is [(1R)-1-[[(2S)-4-(4-butylphenyl)-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-4-(4-butylphenyl)-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-4-(4-butylphenyl)-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid is CCCCc1ccc(C(=O)C[C@@H](CNC(=O)c2cccn2C)C(=O)N[C@@H](CC(C)C)B(O)O)cc1.
What is the InChIKey of [(1R)-1-[[(2S)-4-(4-butylphenyl)-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is KNCNUUDYFCTHQF-URXFXBBRSA-N. The full InChI is InChI=1S/C26H38BN3O5/c1-5-6-8-19-10-12-20(13-11-19)23(31)16-21(17-28-26(33)22-9-7-14-30(22)4)25(32)29-24(27(34)35)15-18(2)3/h7,9-14,18,21,24,34-35H,5-6,8,15-17H2,1-4H3,(H,28,33)(H,29,32)/t21-,24-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-4-(4-butylphenyl)-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-4-(4-butylphenyl)-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 483.42 g/mol, XLogP of 2.53, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-4-(4-butylphenyl)-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 58302020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).