(2S)-6-[16-[(3,5-diboronobenzoyl)amino]hexadecanoylamino]-2-methylhexanoic acid;molecular hydrogen

C30H54B2N2O8 — CID 158431849

IUPAC(2S)-6-[16-[(3,5-diboronobenzoyl)amino]hexadecanoylamino]-2-methylhexanoic acid;molecular hydrogen
SMILESC[C@@H](CCCCNC(=O)CCCCCCCCCCCCCCCNC(=O)c1cc(B(O)O)cc(B(O)O)c1)C(=O)O.[H][H]
InChIInChI=1S/C30H52B2N2O8.H2/c1-24(30(37)38)17-14-16-19-33-28(35)18-13-11-9-7-5-3-2-4-6-8-10-12-15-20-34-29(36)25-21-26(31(39)40)23-27(22-25)32(41)42;/h21-24,39-42H,2-20H2,1H3,(H,33,35)(H,34,36)(H,37,38);1H/t24-;/m0./s1
InChIKeyHBTGENYXYMWLAW-JIDHJSLPSA-N
MW592.39 g/mol
LogP2.49
Rot. Bonds25

About (2S)-6-[16-[(3,5-diboronobenzoyl)amino]hexadecanoylamino]-2-methylhexanoic acid;molecular hydrogen

(2S)-6-[16-[(3,5-diboronobenzoyl)amino]hexadecanoylamino]-2-methylhexanoic acid;molecular hydrogen (PubChem CID 158431849) has the molecular formula C30H54B2N2O8 and a molecular weight of 592.39 g/mol. Its IUPAC name is (2S)-6-[16-[(3,5-diboronobenzoyl)amino]hexadecanoylamino]-2-methylhexanoic acid;molecular hydrogen.

Molecular Properties

Compound Name(2S)-6-[16-[(3,5-diboronobenzoyl)amino]hexadecanoylamino]-2-methylhexanoic acid;molecular hydrogen
PubChem CID158431849
Molecular FormulaC30H54B2N2O8
Molecular Weight592.39 g/mol
Exact Mass592.41
IUPAC Name(2S)-6-[16-[(3,5-diboronobenzoyl)amino]hexadecanoylamino]-2-methylhexanoic acid;molecular hydrogen
SMILESC[C@@H](CCCCNC(=O)CCCCCCCCCCCCCCCNC(=O)c1cc(B(O)O)cc(B(O)O)c1)C(=O)O.[H][H]
InChIInChI=1S/C30H52B2N2O8.H2/c1-24(30(37)38)17-14-16-19-33-28(35)18-13-11-9-7-5-3-2-4-6-8-10-12-15-20-34-29(36)25-21-26(31(39)40)23-27(22-25)32(41)42;/h21-24,39-42H,2-20H2,1H3,(H,33,35)(H,34,36)(H,37,38);1H/t24-;/m0./s1
InChIKeyHBTGENYXYMWLAW-JIDHJSLPSA-N
XLogP2.49
TPSA176.42 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.39
LogP ≤ 52.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

6-[12-[(3,5-diboronobenzoyl)amino]dodecanoylamino]-2-(methylamino)hexanoic acid
CID 123701634
potassium;carbanide;(2S)-6-[[18-(3,5-diboronophenyl)-18-oxooctadecanoyl]amino]-2-(methylamino)hexanoic acid
CID 162092202
(2S)-6-[15-[(4-borono-2,6-difluorobenzoyl)amino]pentadecanoylamino]-2-(methylamino)hexanoic acid
CID 70558707
(2R,11S)-2-[17-[(3,5-diboronobenzoyl)amino]-2-oxoheptadecyl]-11-(methylamino)-5-oxododecanedioic acid
CID 160815267
3-[[(5S)-5-carboxyhexyl]carbamoyl]-5-(18-carboxy-2-oxooctadecyl)benzoic acid
CID 58079482
(2S)-6-[4-[17-(3-boronophenyl)sulfonylheptadecanoylsulfamoyl]butanoylamino]-2-methylhexanoic acid
CID 147538028
6-[[12-(3-boronoanilino)-12-oxododecanoyl]amino]-2-(methylamino)hexanoic acid
CID 59641584
tris((methyldisulfanyl)methane);(2S)-2-methyl-6-(tetradecanoylamino)hexanoic acid
CID 161457530
5-[(3,5-dibromobenzoyl)amino]-2-methylpentanoic acid
CID 107971700
2-methyl-5-[(3,4,5-trifluorobenzoyl)amino]pentanoic acid
CID 104682373
2,6-bis(6-hydroxyhexanoylamino)hexanoic acid
CID 132936329
6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
CID 71378278

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[16-[(3,5-diboronobenzoyl)amino]hexadecanoylamino]-2-methylhexanoic acid;molecular hydrogen?
The IUPAC name of (2S)-6-[16-[(3,5-diboronobenzoyl)amino]hexadecanoylamino]-2-methylhexanoic acid;molecular hydrogen (CID 158431849) is (2S)-6-[16-[(3,5-diboronobenzoyl)amino]hexadecanoylamino]-2-methylhexanoic acid;molecular hydrogen.
What is the SMILES notation for (2S)-6-[16-[(3,5-diboronobenzoyl)amino]hexadecanoylamino]-2-methylhexanoic acid;molecular hydrogen?
The canonical SMILES for (2S)-6-[16-[(3,5-diboronobenzoyl)amino]hexadecanoylamino]-2-methylhexanoic acid;molecular hydrogen is C[C@@H](CCCCNC(=O)CCCCCCCCCCCCCCCNC(=O)c1cc(B(O)O)cc(B(O)O)c1)C(=O)O.[H][H].
What is the InChIKey of (2S)-6-[16-[(3,5-diboronobenzoyl)amino]hexadecanoylamino]-2-methylhexanoic acid;molecular hydrogen?
The InChIKey is HBTGENYXYMWLAW-JIDHJSLPSA-N. The full InChI is InChI=1S/C30H52B2N2O8.H2/c1-24(30(37)38)17-14-16-19-33-28(35)18-13-11-9-7-5-3-2-4-6-8-10-12-15-20-34-29(36)25-21-26(31(39)40)23-27(22-25)32(41)42;/h21-24,39-42H,2-20H2,1H3,(H,33,35)(H,34,36)(H,37,38);1H/t24-;/m0./s1.
What are the key properties of (2S)-6-[16-[(3,5-diboronobenzoyl)amino]hexadecanoylamino]-2-methylhexanoic acid;molecular hydrogen?
(2S)-6-[16-[(3,5-diboronobenzoyl)amino]hexadecanoylamino]-2-methylhexanoic acid;molecular hydrogen has a molecular weight of 592.39 g/mol, XLogP of 2.49, 25 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[16-[(3,5-diboronobenzoyl)amino]hexadecanoylamino]-2-methylhexanoic acid;molecular hydrogen is sourced from PubChem (CID 158431849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).