[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]pyrrolidin-2-yl]boronic acid

C35H53BN6O6 — CID 174137364

IUPAC[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]pyrrolidin-2-yl]boronic acid
SMILESCC(C)CC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCCC1B(O)O
InChIInChI=1S/C35H53BN6O6/c1-24(2)18-19-28(33(44)40-29(16-9-10-20-37)35(46)42-21-11-17-31(42)36(47)48)39-34(45)30(23-26-14-7-4-8-15-26)41-32(43)27(38)22-25-12-5-3-6-13-25/h3-8,12-15,24,27-31,47-48H,9-11,16-23,37-38H2,1-2H3,(H,39,45)(H,40,44)(H,41,43)/t27-,28-,29-,30-,31?/m1/s1
InChIKeyCSLCHIGUKKJVIM-HHCXXTPUSA-N
MW664.66 g/mol
LogP0.82
Rot. Bonds19

About [1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]pyrrolidin-2-yl]boronic acid

[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]pyrrolidin-2-yl]boronic acid (PubChem CID 174137364) has the molecular formula C35H53BN6O6 and a molecular weight of 664.66 g/mol. Its IUPAC name is [1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]pyrrolidin-2-yl]boronic acid
PubChem CID174137364
Molecular FormulaC35H53BN6O6
Molecular Weight664.66 g/mol
Exact Mass664.41
IUPAC Name[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]pyrrolidin-2-yl]boronic acid
SMILESCC(C)CC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCCC1B(O)O
InChIInChI=1S/C35H53BN6O6/c1-24(2)18-19-28(33(44)40-29(16-9-10-20-37)35(46)42-21-11-17-31(42)36(47)48)39-34(45)30(23-26-14-7-4-8-15-26)41-32(43)27(38)22-25-12-5-3-6-13-25/h3-8,12-15,24,27-31,47-48H,9-11,16-23,37-38H2,1-2H3,(H,39,45)(H,40,44)(H,41,43)/t27-,28-,29-,30-,31?/m1/s1
InChIKeyCSLCHIGUKKJVIM-HHCXXTPUSA-N
XLogP0.82
TPSA200.11 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.66
LogP ≤ 50.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[7-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]-7-azaspiro[3.5]nonan-2-yl]boronic acid
CID 174137362
[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]-4-hydroxypiperidin-4-yl]boronic acid
CID 174137402
1-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18299015
[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]boronic acid
CID 72550105
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 71575859
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 10168445
1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18306538
(2S)-2-amino-N-[(2S)-5-amino-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]-3-phenylpropanamide
CID 90705274
N-[6-amino-1-(2,5-diazabicyclo[2.2.2]octan-2-yl)-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 145186008
(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid
CID 11693764
4-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-N-methylpiperazine-1-carboxamide
CID 155783319
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 44544166

Frequently Asked Questions

What is the IUPAC name of [1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]pyrrolidin-2-yl]boronic acid (CID 174137364) is [1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]pyrrolidin-2-yl]boronic acid is CC(C)CC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCCC1B(O)O.
What is the InChIKey of [1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is CSLCHIGUKKJVIM-HHCXXTPUSA-N. The full InChI is InChI=1S/C35H53BN6O6/c1-24(2)18-19-28(33(44)40-29(16-9-10-20-37)35(46)42-21-11-17-31(42)36(47)48)39-34(45)30(23-26-14-7-4-8-15-26)41-32(43)27(38)22-25-12-5-3-6-13-25/h3-8,12-15,24,27-31,47-48H,9-11,16-23,37-38H2,1-2H3,(H,39,45)(H,40,44)(H,41,43)/t27-,28-,29-,30-,31?/m1/s1.
What are the key properties of [1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]pyrrolidin-2-yl]boronic acid?
[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 664.66 g/mol, XLogP of 0.82, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 174137364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).