(3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

C14H22BF6N5O9 — CID 167596814

IUPAC(3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESNC(N)=NC(=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/C10H20BN5O5.2C2HF3O2/c12-8(13)15-9(19)16-4-6(2-1-3-11(20)21)10(14,5-16)7(17)18;2*3-2(4,5)1(6)7/h6,20-21H,1-5,14H2,(H,17,18)(H4,12,13,15,19);2*(H,6,7)/t6-,10-;;/m0../s1
InChIKeyXOQQDOWDINLHIJ-IKSZAZRJSA-N
MW529.16 g/mol
LogP-1.39
Rot. Bonds5

About (3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

(3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 167596814) has the molecular formula C14H22BF6N5O9 and a molecular weight of 529.16 g/mol. Its IUPAC name is (3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID167596814
Molecular FormulaC14H22BF6N5O9
Molecular Weight529.16 g/mol
Exact Mass529.14
IUPAC Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESNC(N)=NC(=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/C10H20BN5O5.2C2HF3O2/c12-8(13)15-9(19)16-4-6(2-1-3-11(20)21)10(14,5-16)7(17)18;2*3-2(4,5)1(6)7/h6,20-21H,1-5,14H2,(H,17,18)(H4,12,13,15,19);2*(H,6,7)/t6-,10-;;/m0../s1
InChIKeyXOQQDOWDINLHIJ-IKSZAZRJSA-N
XLogP-1.39
TPSA263.09 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.16
LogP ≤ 5-1.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 167596814) is (3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is NC(N)=NC(=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-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XOQQDOWDINLHIJ-IKSZAZRJSA-N. The full InChI is InChI=1S/C10H20BN5O5.2C2HF3O2/c12-8(13)15-9(19)16-4-6(2-1-3-11(20)21)10(14,5-16)7(17)18;2*3-2(4,5)1(6)7/h6,20-21H,1-5,14H2,(H,17,18)(H4,12,13,15,19);2*(H,6,7)/t6-,10-;;/m0../s1.
What are the key properties of (3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
(3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 529.16 g/mol, XLogP of -1.39, 5 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-4-(3-boronopropyl)-1-(diaminomethylidenecarbamoyl)pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 167596814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).