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

C16H32BN5O4 — CID 164837396

IUPAC3-amino-1-[N-[(1-aminocyclopropyl)methyl]-N-ethyl-N'-methylcarbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESCCN(CC1(N)CC1)/C(=N\C)N1CC(CCCB(O)O)C(N)(C(=O)O)C1
InChIInChI=1S/C16H32BN5O4/c1-3-21(10-15(18)6-7-15)14(20-2)22-9-12(5-4-8-17(25)26)16(19,11-22)13(23)24/h12,25-26H,3-11,18-19H2,1-2H3,(H,23,24)/b20-14+
InChIKeyQSTHPHPSCUBEAU-XSFVSMFZSA-N
MW369.28 g/mol
LogP-1.25
Rot. Bonds8

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

3-amino-1-[N-[(1-aminocyclopropyl)methyl]-N-ethyl-N'-methylcarbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 164837396) has the molecular formula C16H32BN5O4 and a molecular weight of 369.28 g/mol. Its IUPAC name is 3-amino-1-[N-[(1-aminocyclopropyl)methyl]-N-ethyl-N'-methylcarbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[N-[(1-aminocyclopropyl)methyl]-N-ethyl-N'-methylcarbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID164837396
Molecular FormulaC16H32BN5O4
Molecular Weight369.28 g/mol
Exact Mass369.25
IUPAC Name3-amino-1-[N-[(1-aminocyclopropyl)methyl]-N-ethyl-N'-methylcarbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESCCN(CC1(N)CC1)/C(=N\C)N1CC(CCCB(O)O)C(N)(C(=O)O)C1
InChIInChI=1S/C16H32BN5O4/c1-3-21(10-15(18)6-7-15)14(20-2)22-9-12(5-4-8-17(25)26)16(19,11-22)13(23)24/h12,25-26H,3-11,18-19H2,1-2H3,(H,23,24)/b20-14+
InChIKeyQSTHPHPSCUBEAU-XSFVSMFZSA-N
XLogP-1.25
TPSA148.64 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 5-1.25
H-Bond Donors ≤ 55
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]-N-ethyl-N'-methylcarbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[N-[(1-aminocyclopropyl)methyl]-N-ethyl-N'-methylcarbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 164837396) is 3-amino-1-[N-[(1-aminocyclopropyl)methyl]-N-ethyl-N'-methylcarbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[N-[(1-aminocyclopropyl)methyl]-N-ethyl-N'-methylcarbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[N-[(1-aminocyclopropyl)methyl]-N-ethyl-N'-methylcarbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is CCN(CC1(N)CC1)/C(=N\C)N1CC(CCCB(O)O)C(N)(C(=O)O)C1.
What is the InChIKey of 3-amino-1-[N-[(1-aminocyclopropyl)methyl]-N-ethyl-N'-methylcarbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QSTHPHPSCUBEAU-XSFVSMFZSA-N. The full InChI is InChI=1S/C16H32BN5O4/c1-3-21(10-15(18)6-7-15)14(20-2)22-9-12(5-4-8-17(25)26)16(19,11-22)13(23)24/h12,25-26H,3-11,18-19H2,1-2H3,(H,23,24)/b20-14+.
What are the key properties of 3-amino-1-[N-[(1-aminocyclopropyl)methyl]-N-ethyl-N'-methylcarbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
3-amino-1-[N-[(1-aminocyclopropyl)methyl]-N-ethyl-N'-methylcarbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 369.28 g/mol, XLogP of -1.25, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[N-[(1-aminocyclopropyl)methyl]-N-ethyl-N'-methylcarbamimidoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164837396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).