3-[2,3-dihydroxypropyl(2-methylbutyl)amino]propane-1,2-diol;tris(2-methylbutan-1-amine);tris(3-(2-methylbutylamino)propane-1,2-diol);hexakis([4-(2-methylbutylcarbamoyl)phenyl]boronic acid);bis(2-(2-methylbutyl)guanidine)

C134H259B6N19O28 — CID 163884106

IUPAC3-[2,3-dihydroxypropyl(2-methylbutyl)amino]propane-1,2-diol;tris(2-methylbutan-1-amine);tris(3-(2-methylbutylamino)propane-1,2-diol);hexakis([4-(2-methylbutylcarbamoyl)phenyl]boronic acid);bis(2-(2-methylbutyl)guanidine)
SMILESCCC(C)CN.CCC(C)CN.CCC(C)CN.CCC(C)CN(CC(O)CO)CC(O)CO.CCC(C)CN=C(N)N.CCC(C)CN=C(N)N.CCC(C)CNC(=O)c1ccc(B(O)O)cc1.CCC(C)CNC(=O)c1ccc(B(O)O)cc1.CCC(C)CNC(=O)c1ccc(B(O)O)cc1.CCC(C)CNC(=O)c1ccc(B(O)O)cc1.CCC(C)CNC(=O)c1ccc(B(O)O)cc1.CCC(C)CNC(=O)c1ccc(B(O)O)cc1.CCC(C)CNCC(O)CO.CCC(C)CNCC(O)CO.CCC(C)CNCC(O)CO
InChIInChI=1S/6C12H18BNO3.C11H25NO4.3C8H19NO2.2C6H15N3.3C5H13N/c6*1-3-9(2)8-14-12(15)10-4-6-11(7-5-10)13(16)17;1-3-9(2)4-12(5-10(15)7-13)6-11(16)8-14;3*1-3-7(2)4-9-5-8(11)6-10;2*1-3-5(2)4-9-6(7)8;3*1-3-5(2)4-6/h6*4-7,9,16-17H,3,8H2,1-2H3,(H,14,15);9-11,13-16H,3-8H2,1-2H3;3*7-11H,3-6H2,1-2H3;2*5H,3-4H2,1-2H3,(H4,7,8,9);3*5H,3-4,6H2,1-2H3
InChIKeyPVVGHSVFCKKYOP-UHFFFAOYSA-N
MW2649.52 g/mol
LogP3.41
Rot. Bonds69

About 3-[2,3-dihydroxypropyl(2-methylbutyl)amino]propane-1,2-diol;tris(2-methylbutan-1-amine);tris(3-(2-methylbutylamino)propane-1,2-diol);hexakis([4-(2-methylbutylcarbamoyl)phenyl]boronic acid);bis(2-(2-methylbutyl)guanidine)

3-[2,3-dihydroxypropyl(2-methylbutyl)amino]propane-1,2-diol;tris(2-methylbutan-1-amine);tris(3-(2-methylbutylamino)propane-1,2-diol);hexakis([4-(2-methylbutylcarbamoyl)phenyl]boronic acid);bis(2-(2-methylbutyl)guanidine) (PubChem CID 163884106) has the molecular formula C134H259B6N19O28 and a molecular weight of 2649.52 g/mol. Its IUPAC name is 3-[2,3-dihydroxypropyl(2-methylbutyl)amino]propane-1,2-diol;tris(2-methylbutan-1-amine);tris(3-(2-methylbutylamino)propane-1,2-diol);hexakis([4-(2-methylbutylcarbamoyl)phenyl]boronic acid);bis(2-(2-methylbutyl)guanidine).

Molecular Properties

Compound Name3-[2,3-dihydroxypropyl(2-methylbutyl)amino]propane-1,2-diol;tris(2-methylbutan-1-amine);tris(3-(2-methylbutylamino)propane-1,2-diol);hexakis([4-(2-methylbutylcarbamoyl)phenyl]boronic acid);bis(2-(2-methylbutyl)guanidine)
PubChem CID163884106
Molecular FormulaC134H259B6N19O28
Molecular Weight2649.52 g/mol
Exact Mass2649.00
IUPAC Name3-[2,3-dihydroxypropyl(2-methylbutyl)amino]propane-1,2-diol;tris(2-methylbutan-1-amine);tris(3-(2-methylbutylamino)propane-1,2-diol);hexakis([4-(2-methylbutylcarbamoyl)phenyl]boronic acid);bis(2-(2-methylbutyl)guanidine)
SMILESCCC(C)CN.CCC(C)CN.CCC(C)CN.CCC(C)CN(CC(O)CO)CC(O)CO.CCC(C)CN=C(N)N.CCC(C)CN=C(N)N.CCC(C)CNC(=O)c1ccc(B(O)O)cc1.CCC(C)CNC(=O)c1ccc(B(O)O)cc1.CCC(C)CNC(=O)c1ccc(B(O)O)cc1.CCC(C)CNC(=O)c1ccc(B(O)O)cc1.CCC(C)CNC(=O)c1ccc(B(O)O)cc1.CCC(C)CNC(=O)c1ccc(B(O)O)cc1.CCC(C)CNCC(O)CO.CCC(C)CNCC(O)CO.CCC(C)CNCC(O)CO
InChIInChI=1S/6C12H18BNO3.C11H25NO4.3C8H19NO2.2C6H15N3.3C5H13N/c6*1-3-9(2)8-14-12(15)10-4-6-11(7-5-10)13(16)17;1-3-9(2)4-12(5-10(15)7-13)6-11(16)8-14;3*1-3-7(2)4-9-5-8(11)6-10;2*1-3-5(2)4-9-6(7)8;3*1-3-5(2)4-6/h6*4-7,9,16-17H,3,8H2,1-2H3,(H,14,15);9-11,13-16H,3-8H2,1-2H3;3*7-11H,3-6H2,1-2H3;2*5H,3-4H2,1-2H3,(H4,7,8,9);3*5H,3-4,6H2,1-2H3
InChIKeyPVVGHSVFCKKYOP-UHFFFAOYSA-N
XLogP3.41
TPSA865.85 Ų
H-Bond Donors38
H-Bond Acceptors37
Rotatable Bonds69
Heavy Atoms187
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002649.52
LogP ≤ 53.41
H-Bond Donors ≤ 538
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[2,3-dihydroxypropyl(2-methylbutyl)amino]propane-1,2-diol;tris(2-methylbutan-1-amine);tris(3-(2-methylbutylamino)propane-1,2-diol);hexakis([4-(2-methylbutylcarbamoyl)phenyl]boronic acid);bis(2-(2-methylbutyl)guanidine) with MolForge

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Related Compounds

ethane;2-methylbutan-1-amine;[4-(2-methylbutylcarbamoyl)phenyl]boronic acid
CID 164968228
4-amino-N-(2-methylbutyl)benzamide
CID 22242294
3-(2-methylbutylamino)propane-1,2-diol
CID 58586490
N-(3-amino-2-methylpropyl)-4-methylbenzamide
CID 62668533
CID 167532021
CID 167532021
[3-fluoro-5-(2-methylbutylcarbamoyl)phenyl]boronic acid
CID 164711167
N-(3-amino-2-methylpropyl)-4-chlorobenzamide;hydrochloride
CID 119996366
1-N,3-N,5-N-tris(2-methylbutyl)benzene-1,3,5-tricarboxamide
CID 70884498
N-(3-amino-2-methylpropyl)-4-propylbenzamide;hydrochloride
CID 119995304
N-(3-amino-2-methylpropyl)-4-[ethyl(propyl)amino]benzamide
CID 119996678
N-(3-amino-2-methylpropyl)-3,4-dichlorobenzamide
CID 115267427
N-(2,3-dihydroxypropyl)-4-ethoxybenzamide
CID 66176423

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydroxypropyl(2-methylbutyl)amino]propane-1,2-diol;tris(2-methylbutan-1-amine);tris(3-(2-methylbutylamino)propane-1,2-diol);hexakis([4-(2-methylbutylcarbamoyl)phenyl]boronic acid);bis(2-(2-methylbutyl)guanidine)?
The IUPAC name of 3-[2,3-dihydroxypropyl(2-methylbutyl)amino]propane-1,2-diol;tris(2-methylbutan-1-amine);tris(3-(2-methylbutylamino)propane-1,2-diol);hexakis([4-(2-methylbutylcarbamoyl)phenyl]boronic acid);bis(2-(2-methylbutyl)guanidine) (CID 163884106) is 3-[2,3-dihydroxypropyl(2-methylbutyl)amino]propane-1,2-diol;tris(2-methylbutan-1-amine);tris(3-(2-methylbutylamino)propane-1,2-diol);hexakis([4-(2-methylbutylcarbamoyl)phenyl]boronic acid);bis(2-(2-methylbutyl)guanidine).
What is the SMILES notation for 3-[2,3-dihydroxypropyl(2-methylbutyl)amino]propane-1,2-diol;tris(2-methylbutan-1-amine);tris(3-(2-methylbutylamino)propane-1,2-diol);hexakis([4-(2-methylbutylcarbamoyl)phenyl]boronic acid);bis(2-(2-methylbutyl)guanidine)?
The canonical SMILES for 3-[2,3-dihydroxypropyl(2-methylbutyl)amino]propane-1,2-diol;tris(2-methylbutan-1-amine);tris(3-(2-methylbutylamino)propane-1,2-diol);hexakis([4-(2-methylbutylcarbamoyl)phenyl]boronic acid);bis(2-(2-methylbutyl)guanidine) is CCC(C)CN.CCC(C)CN.CCC(C)CN.CCC(C)CN(CC(O)CO)CC(O)CO.CCC(C)CN=C(N)N.CCC(C)CN=C(N)N.CCC(C)CNC(=O)c1ccc(B(O)O)cc1.CCC(C)CNC(=O)c1ccc(B(O)O)cc1.CCC(C)CNC(=O)c1ccc(B(O)O)cc1.CCC(C)CNC(=O)c1ccc(B(O)O)cc1.CCC(C)CNC(=O)c1ccc(B(O)O)cc1.CCC(C)CNC(=O)c1ccc(B(O)O)cc1.CCC(C)CNCC(O)CO.CCC(C)CNCC(O)CO.CCC(C)CNCC(O)CO.
What is the InChIKey of 3-[2,3-dihydroxypropyl(2-methylbutyl)amino]propane-1,2-diol;tris(2-methylbutan-1-amine);tris(3-(2-methylbutylamino)propane-1,2-diol);hexakis([4-(2-methylbutylcarbamoyl)phenyl]boronic acid);bis(2-(2-methylbutyl)guanidine)?
The InChIKey is PVVGHSVFCKKYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/6C12H18BNO3.C11H25NO4.3C8H19NO2.2C6H15N3.3C5H13N/c6*1-3-9(2)8-14-12(15)10-4-6-11(7-5-10)13(16)17;1-3-9(2)4-12(5-10(15)7-13)6-11(16)8-14;3*1-3-7(2)4-9-5-8(11)6-10;2*1-3-5(2)4-9-6(7)8;3*1-3-5(2)4-6/h6*4-7,9,16-17H,3,8H2,1-2H3,(H,14,15);9-11,13-16H,3-8H2,1-2H3;3*7-11H,3-6H2,1-2H3;2*5H,3-4H2,1-2H3,(H4,7,8,9);3*5H,3-4,6H2,1-2H3.
What are the key properties of 3-[2,3-dihydroxypropyl(2-methylbutyl)amino]propane-1,2-diol;tris(2-methylbutan-1-amine);tris(3-(2-methylbutylamino)propane-1,2-diol);hexakis([4-(2-methylbutylcarbamoyl)phenyl]boronic acid);bis(2-(2-methylbutyl)guanidine)?
3-[2,3-dihydroxypropyl(2-methylbutyl)amino]propane-1,2-diol;tris(2-methylbutan-1-amine);tris(3-(2-methylbutylamino)propane-1,2-diol);hexakis([4-(2-methylbutylcarbamoyl)phenyl]boronic acid);bis(2-(2-methylbutyl)guanidine) has a molecular weight of 2649.52 g/mol, XLogP of 3.41, 69 rotatable bonds, 38 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dihydroxypropyl(2-methylbutyl)amino]propane-1,2-diol;tris(2-methylbutan-1-amine);tris(3-(2-methylbutylamino)propane-1,2-diol);hexakis([4-(2-methylbutylcarbamoyl)phenyl]boronic acid);bis(2-(2-methylbutyl)guanidine) is sourced from PubChem (CID 163884106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).