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

C14H28BN5O5 — CID 164837407

IUPAC3-amino-1-[N-(2-amino-3-methylbutanoyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILES[H]/N=C(\NC(=O)C(N)C(C)C)N1CC(CCCB(O)O)C(N)(C(=O)O)C1
InChIInChI=1S/C14H28BN5O5/c1-8(2)10(16)11(21)19-13(17)20-6-9(4-3-5-15(24)25)14(18,7-20)12(22)23/h8-10,24-25H,3-7,16,18H2,1-2H3,(H,22,23)(H2,17,19,21)
InChIKeyGXDYCEJVJSOCKG-UHFFFAOYSA-N
MW357.22 g/mol
LogP-2.01
Rot. Bonds7

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

3-amino-1-[N-(2-amino-3-methylbutanoyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 164837407) has the molecular formula C14H28BN5O5 and a molecular weight of 357.22 g/mol. Its IUPAC name is 3-amino-1-[N-(2-amino-3-methylbutanoyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[N-(2-amino-3-methylbutanoyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID164837407
Molecular FormulaC14H28BN5O5
Molecular Weight357.22 g/mol
Exact Mass357.22
IUPAC Name3-amino-1-[N-(2-amino-3-methylbutanoyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILES[H]/N=C(\NC(=O)C(N)C(C)C)N1CC(CCCB(O)O)C(N)(C(=O)O)C1
InChIInChI=1S/C14H28BN5O5/c1-8(2)10(16)11(21)19-13(17)20-6-9(4-3-5-15(24)25)14(18,7-20)12(22)23/h8-10,24-25H,3-7,16,18H2,1-2H3,(H,22,23)(H2,17,19,21)
InChIKeyGXDYCEJVJSOCKG-UHFFFAOYSA-N
XLogP-2.01
TPSA185.99 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.22
LogP ≤ 5-2.01
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-amino-3-methylbutanoyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[N-(2-amino-3-methylbutanoyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 164837407) is 3-amino-1-[N-(2-amino-3-methylbutanoyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[N-(2-amino-3-methylbutanoyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[N-(2-amino-3-methylbutanoyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is [H]/N=C(\NC(=O)C(N)C(C)C)N1CC(CCCB(O)O)C(N)(C(=O)O)C1.
What is the InChIKey of 3-amino-1-[N-(2-amino-3-methylbutanoyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GXDYCEJVJSOCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28BN5O5/c1-8(2)10(16)11(21)19-13(17)20-6-9(4-3-5-15(24)25)14(18,7-20)12(22)23/h8-10,24-25H,3-7,16,18H2,1-2H3,(H,22,23)(H2,17,19,21).
What are the key properties of 3-amino-1-[N-(2-amino-3-methylbutanoyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
3-amino-1-[N-(2-amino-3-methylbutanoyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 357.22 g/mol, XLogP of -2.01, 7 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-amino-3-methylbutanoyl)carbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164837407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).