1-[[2-[2-[[2-[[6-amino-2-[[1-[4-(4-butylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]ethylboronic acid

C39H60BF3N6O7 — CID 123615147

IUPAC1-[[2-[2-[[2-[[6-amino-2-[[1-[4-(4-butylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]ethylboronic acid
SMILESCCCCc1ccc(-c2ccc(C(NC(CCCCN)C(=O)NC(C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)B(O)O)C(C)O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C39H60BF3N6O7/c1-7-8-11-27-13-15-28(16-14-27)29-17-19-30(20-18-29)34(39(41,42)43)47-31(12-9-10-21-44)36(52)49-33(25(5)50)38(54)45-24(4)35(51)48-32(22-23(2)3)37(53)46-26(6)40(55)56/h13-20,23-26,31-34,47,50,55-56H,7-12,21-22,44H2,1-6H3,(H,45,54)(H,46,53)(H,48,51)(H,49,52)
InChIKeyUKVNIMDPGXHVES-UHFFFAOYSA-N
MW792.75 g/mol
LogP2.80
Rot. Bonds23

About 1-[[2-[2-[[2-[[6-amino-2-[[1-[4-(4-butylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]ethylboronic acid

1-[[2-[2-[[2-[[6-amino-2-[[1-[4-(4-butylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]ethylboronic acid (PubChem CID 123615147) has the molecular formula C39H60BF3N6O7 and a molecular weight of 792.75 g/mol. Its IUPAC name is 1-[[2-[2-[[2-[[6-amino-2-[[1-[4-(4-butylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]ethylboronic acid.

Molecular Properties

Compound Name1-[[2-[2-[[2-[[6-amino-2-[[1-[4-(4-butylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]ethylboronic acid
PubChem CID123615147
Molecular FormulaC39H60BF3N6O7
Molecular Weight792.75 g/mol
Exact Mass792.46
IUPAC Name1-[[2-[2-[[2-[[6-amino-2-[[1-[4-(4-butylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]ethylboronic acid
SMILESCCCCc1ccc(-c2ccc(C(NC(CCCCN)C(=O)NC(C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)B(O)O)C(C)O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C39H60BF3N6O7/c1-7-8-11-27-13-15-28(16-14-27)29-17-19-30(20-18-29)34(39(41,42)43)47-31(12-9-10-21-44)36(52)49-33(25(5)50)38(54)45-24(4)35(51)48-32(22-23(2)3)37(53)46-26(6)40(55)56/h13-20,23-26,31-34,47,50,55-56H,7-12,21-22,44H2,1-6H3,(H,45,54)(H,46,53)(H,48,51)(H,49,52)
InChIKeyUKVNIMDPGXHVES-UHFFFAOYSA-N
XLogP2.80
TPSA215.14 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.75
LogP ≤ 52.80
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[[2-[2-[[2-[[6-amino-2-[[1-[4-(4-butylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]ethylboronic acid with MolForge

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Launch Full Analysis

Related Compounds

[6-[[1-[[1-amino-2-[[6-amino-1-[[amino(borono)methyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[[4-(4-butylphenyl)benzoyl]amino]-6-oxohexyl]-ethenyl-dimethylazanium
CID 123887187
N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(2S)-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-(4-butylphenyl)benzamide
CID 144791146
2-[2-[[2-[[6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]butanediamide
CID 123336576
(2R)-2-acetamido-6-amino-N-[(2R)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2S)-4-amino-1-[[(2R,3S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2R)-6-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-6-amino-1-[[(2R)-1-[[(2S)-4-amino-1-[[(2R,3S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1,4-diamino-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
CID 155542617
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,3S)-2-[[(2R,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 56845755
[amino-[[6-amino-2-[2-[[2-[[6-amino-2-(dodecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]hexanoyl]amino]methyl]boronic acid
CID 123575202
[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-6-(dimethylamino)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid
CID 159040663
6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 18300943
[(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
(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[3-aminopropyl-[[4-(4-butylphenyl)phenyl]methyl]carbamoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]hexanamide
CID 144791124
(2S)-6-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 101374486
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
CID 164617569

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-[[2-[[6-amino-2-[[1-[4-(4-butylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]ethylboronic acid?
The IUPAC name of 1-[[2-[2-[[2-[[6-amino-2-[[1-[4-(4-butylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]ethylboronic acid (CID 123615147) is 1-[[2-[2-[[2-[[6-amino-2-[[1-[4-(4-butylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]ethylboronic acid.
What is the SMILES notation for 1-[[2-[2-[[2-[[6-amino-2-[[1-[4-(4-butylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]ethylboronic acid?
The canonical SMILES for 1-[[2-[2-[[2-[[6-amino-2-[[1-[4-(4-butylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]ethylboronic acid is CCCCc1ccc(-c2ccc(C(NC(CCCCN)C(=O)NC(C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)B(O)O)C(C)O)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[[2-[2-[[2-[[6-amino-2-[[1-[4-(4-butylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]ethylboronic acid?
The InChIKey is UKVNIMDPGXHVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60BF3N6O7/c1-7-8-11-27-13-15-28(16-14-27)29-17-19-30(20-18-29)34(39(41,42)43)47-31(12-9-10-21-44)36(52)49-33(25(5)50)38(54)45-24(4)35(51)48-32(22-23(2)3)37(53)46-26(6)40(55)56/h13-20,23-26,31-34,47,50,55-56H,7-12,21-22,44H2,1-6H3,(H,45,54)(H,46,53)(H,48,51)(H,49,52).
What are the key properties of 1-[[2-[2-[[2-[[6-amino-2-[[1-[4-(4-butylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]ethylboronic acid?
1-[[2-[2-[[2-[[6-amino-2-[[1-[4-(4-butylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]ethylboronic acid has a molecular weight of 792.75 g/mol, XLogP of 2.80, 23 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-[[2-[[6-amino-2-[[1-[4-(4-butylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]ethylboronic acid is sourced from PubChem (CID 123615147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).