3-amino-1-[N-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C11H22BN5O5 — CID 164837345

IUPAC3-amino-1-[N-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILES[H]/N=C(\NC(=O)CN)N1CC(CCCB(O)O)C(N)(C(=O)O)C1
InChIInChI=1S/C11H22BN5O5/c13-4-8(18)16-10(14)17-5-7(2-1-3-12(21)22)11(15,6-17)9(19)20/h7,21-22H,1-6,13,15H2,(H,19,20)(H2,14,16,18)
InChIKeyONHCSHOIEZFZSA-UHFFFAOYSA-N
MW315.14 g/mol
LogP-3.04
Rot. Bonds6

About 3-amino-1-[N-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

3-amino-1-[N-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 164837345) has the molecular formula C11H22BN5O5 and a molecular weight of 315.14 g/mol. Its IUPAC name is 3-amino-1-[N-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[N-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID164837345
Molecular FormulaC11H22BN5O5
Molecular Weight315.14 g/mol
Exact Mass315.17
IUPAC Name3-amino-1-[N-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILES[H]/N=C(\NC(=O)CN)N1CC(CCCB(O)O)C(N)(C(=O)O)C1
InChIInChI=1S/C11H22BN5O5/c13-4-8(18)16-10(14)17-5-7(2-1-3-12(21)22)11(15,6-17)9(19)20/h7,21-22H,1-6,13,15H2,(H,19,20)(H2,14,16,18)
InChIKeyONHCSHOIEZFZSA-UHFFFAOYSA-N
XLogP-3.04
TPSA185.99 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.14
LogP ≤ 5-3.04
H-Bond Donors ≤ 57
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 3-amino-1-[N-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[N-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 164837345) is 3-amino-1-[N-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[N-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[N-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is [H]/N=C(\NC(=O)CN)N1CC(CCCB(O)O)C(N)(C(=O)O)C1.
What is the InChIKey of 3-amino-1-[N-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ONHCSHOIEZFZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BN5O5/c13-4-8(18)16-10(14)17-5-7(2-1-3-12(21)22)11(15,6-17)9(19)20/h7,21-22H,1-6,13,15H2,(H,19,20)(H2,14,16,18).
What are the key properties of 3-amino-1-[N-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
3-amino-1-[N-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 315.14 g/mol, XLogP of -3.04, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[N-(2-aminoacetyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164837345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).