(2S)-6-[4-[17-(3-boronophenyl)sulfonylheptadecanoylsulfamoyl]butanoylamino]-2-methylhexanoic acid

C34H59BN2O10S2 — CID 147538028

IUPAC(2S)-6-[4-[17-(3-boronophenyl)sulfonylheptadecanoylsulfamoyl]butanoylamino]-2-methylhexanoic acid
SMILESC[C@@H](CCCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCCS(=O)(=O)c1cccc(B(O)O)c1)C(=O)O
InChIInChI=1S/C34H59BN2O10S2/c1-29(34(40)41)20-15-16-25-36-32(38)24-19-27-49(46,47)37-33(39)23-14-12-10-8-6-4-2-3-5-7-9-11-13-17-26-48(44,45)31-22-18-21-30(28-31)35(42)43/h18,21-22,28-29,42-43H,2-17,19-20,23-27H2,1H3,(H,36,38)(H,37,39)(H,40,41)/t29-/m0/s1
InChIKeyFOIWADDZZUHEDN-LJAQVGFWSA-N
MW730.80 g/mol
LogP4.22
Rot. Bonds30

About (2S)-6-[4-[17-(3-boronophenyl)sulfonylheptadecanoylsulfamoyl]butanoylamino]-2-methylhexanoic acid

(2S)-6-[4-[17-(3-boronophenyl)sulfonylheptadecanoylsulfamoyl]butanoylamino]-2-methylhexanoic acid (PubChem CID 147538028) has the molecular formula C34H59BN2O10S2 and a molecular weight of 730.80 g/mol. Its IUPAC name is (2S)-6-[4-[17-(3-boronophenyl)sulfonylheptadecanoylsulfamoyl]butanoylamino]-2-methylhexanoic acid.

Molecular Properties

Compound Name(2S)-6-[4-[17-(3-boronophenyl)sulfonylheptadecanoylsulfamoyl]butanoylamino]-2-methylhexanoic acid
PubChem CID147538028
Molecular FormulaC34H59BN2O10S2
Molecular Weight730.80 g/mol
Exact Mass730.37
IUPAC Name(2S)-6-[4-[17-(3-boronophenyl)sulfonylheptadecanoylsulfamoyl]butanoylamino]-2-methylhexanoic acid
SMILESC[C@@H](CCCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCCS(=O)(=O)c1cccc(B(O)O)c1)C(=O)O
InChIInChI=1S/C34H59BN2O10S2/c1-29(34(40)41)20-15-16-25-36-32(38)24-19-27-49(46,47)37-33(39)23-14-12-10-8-6-4-2-3-5-7-9-11-13-17-26-48(44,45)31-22-18-21-30(28-31)35(42)43/h18,21-22,28-29,42-43H,2-17,19-20,23-27H2,1H3,(H,36,38)(H,37,39)(H,40,41)/t29-/m0/s1
InChIKeyFOIWADDZZUHEDN-LJAQVGFWSA-N
XLogP4.22
TPSA204.24 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.80
LogP ≤ 54.22
H-Bond Donors ≤ 55
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 (2S)-6-[4-[17-(3-boronophenyl)sulfonylheptadecanoylsulfamoyl]butanoylamino]-2-methylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[12-(3-boronoanilino)-12-oxododecanoyl]amino]-2-(methylamino)hexanoic acid
CID 59641584
(2S)-6-[16-[(3,5-diboronobenzoyl)amino]hexadecanoylamino]-2-methylhexanoic acid;molecular hydrogen
CID 158431849
6-[12-[(3,5-diboronobenzoyl)amino]dodecanoylamino]-2-(methylamino)hexanoic acid
CID 123701634
2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728509
2-[[4-carboxy-4-[4-[4-(4-carboxybutanoylsulfamoyl)butanoylamino]butanoylamino]butanoyl]amino]-5-(ethylamino)-5-oxopentanoic acid
CID 118911732
potassium;carbanide;(2S)-6-[[18-(3,5-diboronophenyl)-18-oxooctadecanoyl]amino]-2-(methylamino)hexanoic acid
CID 162092202
ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728508
(2S)-6-[15-[(4-borono-2,6-difluorobenzoyl)amino]pentadecanoylamino]-2-(methylamino)hexanoic acid
CID 70558707
3-(3-chlorophenyl)sulfonyl-N-(3-methylbutyl)propanamide
CID 110415612
tris((methyldisulfanyl)methane);(2S)-2-methyl-6-(tetradecanoylamino)hexanoic acid
CID 161457530
4-[10-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-10-oxodecoxy]benzoic acid
CID 138683182
N-(4-acetamidobutyl)-3-(3-chlorophenyl)sulfonylpropanamide
CID 110609806

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[4-[17-(3-boronophenyl)sulfonylheptadecanoylsulfamoyl]butanoylamino]-2-methylhexanoic acid?
The IUPAC name of (2S)-6-[4-[17-(3-boronophenyl)sulfonylheptadecanoylsulfamoyl]butanoylamino]-2-methylhexanoic acid (CID 147538028) is (2S)-6-[4-[17-(3-boronophenyl)sulfonylheptadecanoylsulfamoyl]butanoylamino]-2-methylhexanoic acid.
What is the SMILES notation for (2S)-6-[4-[17-(3-boronophenyl)sulfonylheptadecanoylsulfamoyl]butanoylamino]-2-methylhexanoic acid?
The canonical SMILES for (2S)-6-[4-[17-(3-boronophenyl)sulfonylheptadecanoylsulfamoyl]butanoylamino]-2-methylhexanoic acid is C[C@@H](CCCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCCS(=O)(=O)c1cccc(B(O)O)c1)C(=O)O.
What is the InChIKey of (2S)-6-[4-[17-(3-boronophenyl)sulfonylheptadecanoylsulfamoyl]butanoylamino]-2-methylhexanoic acid?
The InChIKey is FOIWADDZZUHEDN-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H59BN2O10S2/c1-29(34(40)41)20-15-16-25-36-32(38)24-19-27-49(46,47)37-33(39)23-14-12-10-8-6-4-2-3-5-7-9-11-13-17-26-48(44,45)31-22-18-21-30(28-31)35(42)43/h18,21-22,28-29,42-43H,2-17,19-20,23-27H2,1H3,(H,36,38)(H,37,39)(H,40,41)/t29-/m0/s1.
What are the key properties of (2S)-6-[4-[17-(3-boronophenyl)sulfonylheptadecanoylsulfamoyl]butanoylamino]-2-methylhexanoic acid?
(2S)-6-[4-[17-(3-boronophenyl)sulfonylheptadecanoylsulfamoyl]butanoylamino]-2-methylhexanoic acid has a molecular weight of 730.80 g/mol, XLogP of 4.22, 30 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[4-[17-(3-boronophenyl)sulfonylheptadecanoylsulfamoyl]butanoylamino]-2-methylhexanoic acid is sourced from PubChem (CID 147538028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).