2-amino-6-borono-2-[2-(diaminomethylideneamino)ethyl]hexanoic acid;2-amino-6-borono-2-[1-(dimethylsulfamoyl)piperidin-4-yl]hexanoic acid;2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid;2-amino-6-borono-2-[1-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]piperidin-4-yl]hexanoic acid

C53H103B4F3N12O22S3 — CID 161330596

IUPAC2-amino-6-borono-2-[2-(diaminomethylideneamino)ethyl]hexanoic acid;2-amino-6-borono-2-[1-(dimethylsulfamoyl)piperidin-4-yl]hexanoic acid;2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid;2-amino-6-borono-2-[1-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]piperidin-4-yl]hexanoic acid
SMILESCN(C)S(=O)(=O)N1CCC(C(N)(CCCCB(O)O)C(=O)O)CC1.NC(CCCCB(O)O)(C(=O)O)C1CCN(S(=O)(=O)CCc2ccc(C(F)(F)F)cc2)CC1.NC(CCCCB(O)O)(C(=O)O)C1CCN(S(N)(=O)=O)CC1.NC(N)=NCCC(N)(CCCCB(O)O)C(=O)O
InChIInChI=1S/C20H30BF3N2O6S.C13H28BN3O6S.C11H24BN3O6S.C9H21BN4O4/c22-20(23,24)17-5-3-15(4-6-17)9-14-33(31,32)26-12-7-16(8-13-26)19(25,18(27)28)10-1-2-11-21(29)30;1-16(2)24(22,23)17-9-5-11(6-10-17)13(15,12(18)19)7-3-4-8-14(20)21;13-11(10(16)17,5-1-2-6-12(18)19)9-3-7-15(8-4-9)22(14,20)21;11-8(12)14-6-4-9(13,7(15)16)3-1-2-5-10(17)18/h3-6,16,29-30H,1-2,7-14,25H2,(H,27,28);11,20-21H,3-10,15H2,1-2H3,(H,18,19);9,18-19H,1-8,13H2,(H,16,17)(H2,14,20,21);17-18H,1-6,13H2,(H,15,16)(H4,11,12,14)
InChIKeyVLJBFVVEFOUIJZ-UHFFFAOYSA-N
MW1456.91 g/mol
LogP-2.95
Rot. Bonds37

About 2-amino-6-borono-2-[2-(diaminomethylideneamino)ethyl]hexanoic acid;2-amino-6-borono-2-[1-(dimethylsulfamoyl)piperidin-4-yl]hexanoic acid;2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid;2-amino-6-borono-2-[1-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]piperidin-4-yl]hexanoic acid

2-amino-6-borono-2-[2-(diaminomethylideneamino)ethyl]hexanoic acid;2-amino-6-borono-2-[1-(dimethylsulfamoyl)piperidin-4-yl]hexanoic acid;2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid;2-amino-6-borono-2-[1-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]piperidin-4-yl]hexanoic acid (PubChem CID 161330596) has the molecular formula C53H103B4F3N12O22S3 and a molecular weight of 1456.91 g/mol. Its IUPAC name is 2-amino-6-borono-2-[2-(diaminomethylideneamino)ethyl]hexanoic acid;2-amino-6-borono-2-[1-(dimethylsulfamoyl)piperidin-4-yl]hexanoic acid;2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid;2-amino-6-borono-2-[1-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]piperidin-4-yl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[2-(diaminomethylideneamino)ethyl]hexanoic acid;2-amino-6-borono-2-[1-(dimethylsulfamoyl)piperidin-4-yl]hexanoic acid;2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid;2-amino-6-borono-2-[1-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]piperidin-4-yl]hexanoic acid
PubChem CID161330596
Molecular FormulaC53H103B4F3N12O22S3
Molecular Weight1456.91 g/mol
Exact Mass1456.68
IUPAC Name2-amino-6-borono-2-[2-(diaminomethylideneamino)ethyl]hexanoic acid;2-amino-6-borono-2-[1-(dimethylsulfamoyl)piperidin-4-yl]hexanoic acid;2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid;2-amino-6-borono-2-[1-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]piperidin-4-yl]hexanoic acid
SMILESCN(C)S(=O)(=O)N1CCC(C(N)(CCCCB(O)O)C(=O)O)CC1.NC(CCCCB(O)O)(C(=O)O)C1CCN(S(=O)(=O)CCc2ccc(C(F)(F)F)cc2)CC1.NC(CCCCB(O)O)(C(=O)O)C1CCN(S(N)(=O)=O)CC1.NC(N)=NCCC(N)(CCCCB(O)O)C(=O)O
InChIInChI=1S/C20H30BF3N2O6S.C13H28BN3O6S.C11H24BN3O6S.C9H21BN4O4/c22-20(23,24)17-5-3-15(4-6-17)9-14-33(31,32)26-12-7-16(8-13-26)19(25,18(27)28)10-1-2-11-21(29)30;1-16(2)24(22,23)17-9-5-11(6-10-17)13(15,12(18)19)7-3-4-8-14(20)21;13-11(10(16)17,5-1-2-6-12(18)19)9-3-7-15(8-4-9)22(14,20)21;11-8(12)14-6-4-9(13,7(15)16)3-1-2-5-10(17)18/h3-6,16,29-30H,1-2,7-14,25H2,(H,27,28);11,20-21H,3-10,15H2,1-2H3,(H,18,19);9,18-19H,1-8,13H2,(H,16,17)(H2,14,20,21);17-18H,1-6,13H2,(H,15,16)(H4,11,12,14)
InChIKeyVLJBFVVEFOUIJZ-UHFFFAOYSA-N
XLogP-2.95
TPSA620.92 Ų
H-Bond Donors19
H-Bond Acceptors23
Rotatable Bonds37
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001456.91
LogP ≤ 5-2.95
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[2-(diaminomethylideneamino)ethyl]hexanoic acid;2-amino-6-borono-2-[1-(dimethylsulfamoyl)piperidin-4-yl]hexanoic acid;2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid;2-amino-6-borono-2-[1-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]piperidin-4-yl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[2-(diaminomethylideneamino)ethyl]hexanoic acid;2-amino-6-borono-2-[1-(dimethylsulfamoyl)piperidin-4-yl]hexanoic acid;2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid;2-amino-6-borono-2-[1-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]piperidin-4-yl]hexanoic acid (CID 161330596) is 2-amino-6-borono-2-[2-(diaminomethylideneamino)ethyl]hexanoic acid;2-amino-6-borono-2-[1-(dimethylsulfamoyl)piperidin-4-yl]hexanoic acid;2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid;2-amino-6-borono-2-[1-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]piperidin-4-yl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[2-(diaminomethylideneamino)ethyl]hexanoic acid;2-amino-6-borono-2-[1-(dimethylsulfamoyl)piperidin-4-yl]hexanoic acid;2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid;2-amino-6-borono-2-[1-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]piperidin-4-yl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[2-(diaminomethylideneamino)ethyl]hexanoic acid;2-amino-6-borono-2-[1-(dimethylsulfamoyl)piperidin-4-yl]hexanoic acid;2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid;2-amino-6-borono-2-[1-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]piperidin-4-yl]hexanoic acid is CN(C)S(=O)(=O)N1CCC(C(N)(CCCCB(O)O)C(=O)O)CC1.NC(CCCCB(O)O)(C(=O)O)C1CCN(S(=O)(=O)CCc2ccc(C(F)(F)F)cc2)CC1.NC(CCCCB(O)O)(C(=O)O)C1CCN(S(N)(=O)=O)CC1.NC(N)=NCCC(N)(CCCCB(O)O)C(=O)O.
What is the InChIKey of 2-amino-6-borono-2-[2-(diaminomethylideneamino)ethyl]hexanoic acid;2-amino-6-borono-2-[1-(dimethylsulfamoyl)piperidin-4-yl]hexanoic acid;2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid;2-amino-6-borono-2-[1-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]piperidin-4-yl]hexanoic acid?
The InChIKey is VLJBFVVEFOUIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BF3N2O6S.C13H28BN3O6S.C11H24BN3O6S.C9H21BN4O4/c22-20(23,24)17-5-3-15(4-6-17)9-14-33(31,32)26-12-7-16(8-13-26)19(25,18(27)28)10-1-2-11-21(29)30;1-16(2)24(22,23)17-9-5-11(6-10-17)13(15,12(18)19)7-3-4-8-14(20)21;13-11(10(16)17,5-1-2-6-12(18)19)9-3-7-15(8-4-9)22(14,20)21;11-8(12)14-6-4-9(13,7(15)16)3-1-2-5-10(17)18/h3-6,16,29-30H,1-2,7-14,25H2,(H,27,28);11,20-21H,3-10,15H2,1-2H3,(H,18,19);9,18-19H,1-8,13H2,(H,16,17)(H2,14,20,21);17-18H,1-6,13H2,(H,15,16)(H4,11,12,14).
What are the key properties of 2-amino-6-borono-2-[2-(diaminomethylideneamino)ethyl]hexanoic acid;2-amino-6-borono-2-[1-(dimethylsulfamoyl)piperidin-4-yl]hexanoic acid;2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid;2-amino-6-borono-2-[1-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]piperidin-4-yl]hexanoic acid?
2-amino-6-borono-2-[2-(diaminomethylideneamino)ethyl]hexanoic acid;2-amino-6-borono-2-[1-(dimethylsulfamoyl)piperidin-4-yl]hexanoic acid;2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid;2-amino-6-borono-2-[1-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]piperidin-4-yl]hexanoic acid has a molecular weight of 1456.91 g/mol, XLogP of -2.95, 37 rotatable bonds, 19 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[2-(diaminomethylideneamino)ethyl]hexanoic acid;2-amino-6-borono-2-[1-(dimethylsulfamoyl)piperidin-4-yl]hexanoic acid;2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid;2-amino-6-borono-2-[1-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]piperidin-4-yl]hexanoic acid is sourced from PubChem (CID 161330596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).