(3S,4R)-3-amino-1-[N'-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C13H23BF3N5O7 — CID 175775018

About (3S,4R)-3-amino-1-[N'-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

(3S,4R)-3-amino-1-[N'-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 175775018) has the molecular formula C13H23BF3N5O7 and a molecular weight of 429.16 g/mol. Its IUPAC name is (3S,4R)-3-amino-1-[N'-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3S,4R)-3-amino-1-[N'-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 175775018
• Molecular Formula: C13H23BF3N5O7
• Molecular Weight: 429.16 g/mol
• Exact Mass: 429.16
• IUPAC Name: (3S,4R)-3-amino-1-[N'-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: NCC(=O)/N=C(\N)N1C[C@@H](CCCB(O)O)[C@@](N)(C(=O)O)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C11H22BN5O5.C2HF3O2/c13-4-8(18)16-10(14)17-5-7(2-1-3-12(21)22)11(15,6-17)9(19)20;3-2(4,5)1(6)7/h7,21-22H,1-6,13,15H2,(H,19,20)(H2,14,16,18);(H,6,7)/t7-,11-;/m1./s1
• InChIKey: KMQGIARAZBFQEV-RGVFRNKHSA-N
• XLogP: -2.61
• TPSA: 225.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.16
LogP ≤ 5	-2.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-amino-1-[N'-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (3S,4R)-3-amino-1-[N'-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 175775018) is (3S,4R)-3-amino-1-[N'-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3S,4R)-3-amino-1-[N'-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3S,4R)-3-amino-1-[N'-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is NCC(=O)/N=C(\N)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-1-[N'-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is KMQGIARAZBFQEV-RGVFRNKHSA-N. The full InChI is InChI=1S/C11H22BN5O5.C2HF3O2/c13-4-8(18)16-10(14)17-5-7(2-1-3-12(21)22)11(15,6-17)9(19)20;3-2(4,5)1(6)7/h7,21-22H,1-6,13,15H2,(H,19,20)(H2,14,16,18);(H,6,7)/t7-,11-;/m1./s1.

What are the key properties of (3S,4R)-3-amino-1-[N'-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

(3S,4R)-3-amino-1-[N'-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 429.16 g/mol, XLogP of -2.61, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-3-amino-1-[N'-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175775018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).