[amino-[[6-amino-2-[[2-amino-2-[[3-amino-2-[[3-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]methyl]boronic acid

C28H42BClN10O8 — CID 123389439

IUPAC[amino-[[6-amino-2-[[2-amino-2-[[3-amino-2-[[3-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]methyl]boronic acid
SMILESNCCCCC(NC(=O)C(N)NC(=O)C(NC(=O)C(CN)NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(N)O)C(=O)NC(N)B(O)O
InChIInChI=1S/C28H42BClN10O8/c30-17-10-8-15(9-11-17)14-4-6-16(7-5-14)23(42)37-19(13-32)25(44)38-20(22(34)41)26(45)39-21(33)27(46)36-18(3-1-2-12-31)24(43)40-28(35)29(47)48/h4-11,18-22,28,41,47-48H,1-3,12-13,31-35H2,(H,36,46)(H,37,42)(H,38,44)(H,39,45)(H,40,43)
InChIKeyXREDHDIJHROOIY-UHFFFAOYSA-N
MW692.97 g/mol
LogP-4.75
Rot. Bonds18

About [amino-[[6-amino-2-[[2-amino-2-[[3-amino-2-[[3-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]methyl]boronic acid

[amino-[[6-amino-2-[[2-amino-2-[[3-amino-2-[[3-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]methyl]boronic acid (PubChem CID 123389439) has the molecular formula C28H42BClN10O8 and a molecular weight of 692.97 g/mol. Its IUPAC name is [amino-[[6-amino-2-[[2-amino-2-[[3-amino-2-[[3-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]methyl]boronic acid.

Molecular Properties

Compound Name[amino-[[6-amino-2-[[2-amino-2-[[3-amino-2-[[3-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]methyl]boronic acid
PubChem CID123389439
Molecular FormulaC28H42BClN10O8
Molecular Weight692.97 g/mol
Exact Mass692.30
IUPAC Name[amino-[[6-amino-2-[[2-amino-2-[[3-amino-2-[[3-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]methyl]boronic acid
SMILESNCCCCC(NC(=O)C(N)NC(=O)C(NC(=O)C(CN)NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(N)O)C(=O)NC(N)B(O)O
InChIInChI=1S/C28H42BClN10O8/c30-17-10-8-15(9-11-17)14-4-6-16(7-5-14)23(42)37-19(13-32)25(44)38-20(22(34)41)26(45)39-21(33)27(46)36-18(3-1-2-12-31)24(43)40-28(35)29(47)48/h4-11,18-22,28,41,47-48H,1-3,12-13,31-35H2,(H,36,46)(H,37,42)(H,38,44)(H,39,45)(H,40,43)
InChIKeyXREDHDIJHROOIY-UHFFFAOYSA-N
XLogP-4.75
TPSA336.29 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.97
LogP ≤ 5-4.75
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [amino-[[6-amino-2-[[2-amino-2-[[3-amino-2-[[3-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]methyl]boronic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-3-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(1R)-1-amino-3-(tert-butylamino)-2,3-dioxopropyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)benzamide
CID 144791318
N-[(2S)-3-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(1R)-1-amino-3-(butylamino)-2,3-dioxopropyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)benzamide
CID 144791175
N-[(2S)-3-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(2S)-1-(1,3-oxazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)benzamide
CID 144791193
[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-[6-amino-1-[(4-chlorophenyl)methylamino]-1-oxohexan-2-yl]-4-phenylbenzamide
CID 118411664
N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(1R)-1-amino-2-[[(2S)-6-amino-1-[[(R)-amino-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-4-(4-chlorophenyl)benzamide
CID 144791309
[[6-amino-2-[[2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoyl]amino]methylboronic acid;ethane
CID 144791236
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-amino-2-[[2-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(2-methylpropoxy)butanoyl]amino]acetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 123296620
6-amino-2-[[3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoyl]amino]hexanoic acid
CID 18379932
[(1R)-1-[[(2S)-6-amino-2-benzamidohexanoyl]amino]-3-methylsulfanylpropyl]boronic acid
CID 74765812
N-[(2R)-6-amino-1-(hydroxyamino)-1-oxohexan-2-yl]benzamide
CID 20646768

Frequently Asked Questions

What is the IUPAC name of [amino-[[6-amino-2-[[2-amino-2-[[3-amino-2-[[3-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]methyl]boronic acid?
The IUPAC name of [amino-[[6-amino-2-[[2-amino-2-[[3-amino-2-[[3-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]methyl]boronic acid (CID 123389439) is [amino-[[6-amino-2-[[2-amino-2-[[3-amino-2-[[3-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]methyl]boronic acid.
What is the SMILES notation for [amino-[[6-amino-2-[[2-amino-2-[[3-amino-2-[[3-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]methyl]boronic acid?
The canonical SMILES for [amino-[[6-amino-2-[[2-amino-2-[[3-amino-2-[[3-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]methyl]boronic acid is NCCCCC(NC(=O)C(N)NC(=O)C(NC(=O)C(CN)NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(N)O)C(=O)NC(N)B(O)O.
What is the InChIKey of [amino-[[6-amino-2-[[2-amino-2-[[3-amino-2-[[3-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]methyl]boronic acid?
The InChIKey is XREDHDIJHROOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42BClN10O8/c30-17-10-8-15(9-11-17)14-4-6-16(7-5-14)23(42)37-19(13-32)25(44)38-20(22(34)41)26(45)39-21(33)27(46)36-18(3-1-2-12-31)24(43)40-28(35)29(47)48/h4-11,18-22,28,41,47-48H,1-3,12-13,31-35H2,(H,36,46)(H,37,42)(H,38,44)(H,39,45)(H,40,43).
What are the key properties of [amino-[[6-amino-2-[[2-amino-2-[[3-amino-2-[[3-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]methyl]boronic acid?
[amino-[[6-amino-2-[[2-amino-2-[[3-amino-2-[[3-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]methyl]boronic acid has a molecular weight of 692.97 g/mol, XLogP of -4.75, 18 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[[6-amino-2-[[2-amino-2-[[3-amino-2-[[3-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]methyl]boronic acid is sourced from PubChem (CID 123389439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).