3-amino-1-[N'-[(1-aminocyclopropyl)methyl]carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C13H26BN5O4 — CID 164837391

IUPAC3-amino-1-[N'-[(1-aminocyclopropyl)methyl]carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESN/C(=N\CC1(N)CC1)N1CC(CCCB(O)O)C(N)(C(=O)O)C1
InChIInChI=1S/C13H26BN5O4/c15-11(18-7-12(16)3-4-12)19-6-9(2-1-5-14(22)23)13(17,8-19)10(20)21/h9,22-23H,1-8,16-17H2,(H2,15,18)(H,20,21)
InChIKeyZPXTUIWWHOLHMI-UHFFFAOYSA-N
MW327.19 g/mol
LogP-2.24
Rot. Bonds7

About 3-amino-1-[N'-[(1-aminocyclopropyl)methyl]carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

3-amino-1-[N'-[(1-aminocyclopropyl)methyl]carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 164837391) has the molecular formula C13H26BN5O4 and a molecular weight of 327.19 g/mol. Its IUPAC name is 3-amino-1-[N'-[(1-aminocyclopropyl)methyl]carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[N'-[(1-aminocyclopropyl)methyl]carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID164837391
Molecular FormulaC13H26BN5O4
Molecular Weight327.19 g/mol
Exact Mass327.21
IUPAC Name3-amino-1-[N'-[(1-aminocyclopropyl)methyl]carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESN/C(=N\CC1(N)CC1)N1CC(CCCB(O)O)C(N)(C(=O)O)C1
InChIInChI=1S/C13H26BN5O4/c15-11(18-7-12(16)3-4-12)19-6-9(2-1-5-14(22)23)13(17,8-19)10(20)21/h9,22-23H,1-8,16-17H2,(H2,15,18)(H,20,21)
InChIKeyZPXTUIWWHOLHMI-UHFFFAOYSA-N
XLogP-2.24
TPSA171.42 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.19
LogP ≤ 5-2.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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 3-amino-1-[N'-[(1-aminocyclopropyl)methyl]carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[N'-[(1-aminocyclopropyl)methyl]carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 164837391) is 3-amino-1-[N'-[(1-aminocyclopropyl)methyl]carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[N'-[(1-aminocyclopropyl)methyl]carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[N'-[(1-aminocyclopropyl)methyl]carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is N/C(=N\CC1(N)CC1)N1CC(CCCB(O)O)C(N)(C(=O)O)C1.
What is the InChIKey of 3-amino-1-[N'-[(1-aminocyclopropyl)methyl]carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZPXTUIWWHOLHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26BN5O4/c15-11(18-7-12(16)3-4-12)19-6-9(2-1-5-14(22)23)13(17,8-19)10(20)21/h9,22-23H,1-8,16-17H2,(H2,15,18)(H,20,21).
What are the key properties of 3-amino-1-[N'-[(1-aminocyclopropyl)methyl]carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
3-amino-1-[N'-[(1-aminocyclopropyl)methyl]carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 327.19 g/mol, XLogP of -2.24, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[N'-[(1-aminocyclopropyl)methyl]carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164837391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).