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

C15H27BF6N6O10S — CID 167606781

IUPAC(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2-(diaminomethylideneamino)ethylsulfamoyl]pyrrolidine-3-carboxylic acid;bis(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.O=C(O)C(F)(F)F
InChIInChI=1S/C11H25BN6O6S.2C2HF3O2/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;2*3-2(4,5)1(6)7/h8,17,21-22H,1-7,15H2,(H,19,20)(H4,13,14,16);2*(H,6,7)/t8-,11-;;/m0../s1
InChIKeyVDMRYMOHJIBHIH-QSOAFRDGSA-N
MW608.28 g/mol
LogP-2.67
Rot. Bonds10

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

(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2-(diaminomethylideneamino)ethylsulfamoyl]pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 167606781) has the molecular formula C15H27BF6N6O10S and a molecular weight of 608.28 g/mol. Its IUPAC name is (3R,4S)-3-amino-4-(3-boronopropyl)-1-[2-(diaminomethylideneamino)ethylsulfamoyl]pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2-(diaminomethylideneamino)ethylsulfamoyl]pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID167606781
Molecular FormulaC15H27BF6N6O10S
Molecular Weight608.28 g/mol
Exact Mass608.15
IUPAC Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2-(diaminomethylideneamino)ethylsulfamoyl]pyrrolidine-3-carboxylic acid;bis(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.O=C(O)C(F)(F)F
InChIInChI=1S/C11H25BN6O6S.2C2HF3O2/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;2*3-2(4,5)1(6)7/h8,17,21-22H,1-7,15H2,(H,19,20)(H4,13,14,16);2*(H,6,7)/t8-,11-;;/m0../s1
InChIKeyVDMRYMOHJIBHIH-QSOAFRDGSA-N
XLogP-2.67
TPSA292.19 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.28
LogP ≤ 5-2.67
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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 (3R,4S)-3-amino-4-(3-boronopropyl)-1-[2-(diaminomethylideneamino)ethylsulfamoyl]pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[2-(diaminomethylideneamino)ethylsulfamoyl]pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 167606781) is (3R,4S)-3-amino-4-(3-boronopropyl)-1-[2-(diaminomethylideneamino)ethylsulfamoyl]pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[2-(diaminomethylideneamino)ethylsulfamoyl]pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[2-(diaminomethylideneamino)ethylsulfamoyl]pyrrolidine-3-carboxylic acid;bis(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.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[2-(diaminomethylideneamino)ethylsulfamoyl]pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VDMRYMOHJIBHIH-QSOAFRDGSA-N. The full InChI is InChI=1S/C11H25BN6O6S.2C2HF3O2/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;2*3-2(4,5)1(6)7/h8,17,21-22H,1-7,15H2,(H,19,20)(H4,13,14,16);2*(H,6,7)/t8-,11-;;/m0../s1.
What are the key properties of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[2-(diaminomethylideneamino)ethylsulfamoyl]pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2-(diaminomethylideneamino)ethylsulfamoyl]pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 608.28 g/mol, XLogP of -2.67, 10 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[2-(diaminomethylideneamino)ethylsulfamoyl]pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 167606781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).