(3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(diaminomethylideneamino)ethylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C13H26BF3N6O8S — CID 175775185

IUPAC(3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(diaminomethylideneamino)ethylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNC(N)=NCCNS(=O)(=O)N1C[C@@H](CCCB(O)O)[C@@](N)(C(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H25BN6O6S.C2HF3O2/c13-10(14)16-4-5-17-25(23,24)18-6-8(2-1-3-12(21)22)11(15,7-18)9(19)20;3-2(4,5)1(6)7/h8,17,21-22H,1-7,15H2,(H,19,20)(H4,13,14,16);(H,6,7)/t8-,11-;/m1./s1
InChIKeyTVIORZDYOXRLRD-JHQAJZDGSA-N
MW494.26 g/mol
LogP-3.31
Rot. Bonds10

About (3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(diaminomethylideneamino)ethylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

(3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(diaminomethylideneamino)ethylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 175775185) has the molecular formula C13H26BF3N6O8S and a molecular weight of 494.26 g/mol. Its IUPAC name is (3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(diaminomethylideneamino)ethylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(diaminomethylideneamino)ethylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID175775185
Molecular FormulaC13H26BF3N6O8S
Molecular Weight494.26 g/mol
Exact Mass494.16
IUPAC Name(3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(diaminomethylideneamino)ethylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNC(N)=NCCNS(=O)(=O)N1C[C@@H](CCCB(O)O)[C@@](N)(C(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H25BN6O6S.C2HF3O2/c13-10(14)16-4-5-17-25(23,24)18-6-8(2-1-3-12(21)22)11(15,7-18)9(19)20;3-2(4,5)1(6)7/h8,17,21-22H,1-7,15H2,(H,19,20)(H4,13,14,16);(H,6,7)/t8-,11-;/m1./s1
InChIKeyTVIORZDYOXRLRD-JHQAJZDGSA-N
XLogP-3.31
TPSA254.89 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.26
LogP ≤ 5-3.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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 (3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(diaminomethylideneamino)ethylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(diaminomethylideneamino)ethylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 175775185) is (3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(diaminomethylideneamino)ethylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(diaminomethylideneamino)ethylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(diaminomethylideneamino)ethylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is NC(N)=NCCNS(=O)(=O)N1C[C@@H](CCCB(O)O)[C@@](N)(C(=O)O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(diaminomethylideneamino)ethylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is TVIORZDYOXRLRD-JHQAJZDGSA-N. The full InChI is InChI=1S/C11H25BN6O6S.C2HF3O2/c13-10(14)16-4-5-17-25(23,24)18-6-8(2-1-3-12(21)22)11(15,7-18)9(19)20;3-2(4,5)1(6)7/h8,17,21-22H,1-7,15H2,(H,19,20)(H4,13,14,16);(H,6,7)/t8-,11-;/m1./s1.
What are the key properties of (3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(diaminomethylideneamino)ethylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
(3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(diaminomethylideneamino)ethylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 494.26 g/mol, XLogP of -3.31, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(diaminomethylideneamino)ethylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175775185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).