5-carbamimidamido-2-(phenylformamido)pentanamide hydrate hydrochloride

• ChemBase ID: 135505
• Molecular Formular: C13H22ClN5O3
• Molecular Mass: 331.79848
• Monoisotopic Mass: 331.14111727
• SMILES: c1ccc(cc1)C(=O)NC(CCCNC(=N)N)C(=O)N.O.Cl
• Canonical SMILES: NC(=O)C(NC(=O)c1ccccc1)CCCNC(=N)N.O.Cl
• InChI: InChI=1S/C13H19N5O2.ClH.H2O/c14-11(19)10(7-4-8-17-13(15)16)18-12(20)9-5-2-1-3-6-9;;/h1-3,5-6,10H,4,7-8H2,(H2,14,19)(H,18,20)(H4,15,16,17);1H;1H2
• InChIKey: LQNWMEVQAWUIHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-carbamimidamido-2-(phenylformamido)pentanamide hydrate hydrochloride
• IUPAC Traditional name: 5-carbamimidamido-2-(phenylformamido)pentanamide hydrate hydrochloride
• Synonyms: BAA hydrochloride hydrate; Nα-Benzoyl-L-argininamide hydrochloride monohydrate; BAA 盐酸盐 水合物; Nα-苯甲酰-L-精氨酰胺 盐酸盐 一水合物

Database IDs

• CAS Number: 965-03-7
• PubChem SID: 162229779
• PubChem CID: 44135394

CALCULATED PROPERTIES

• Acid pKa: 14.981926
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -3.0383017
• LogD (pH = 7.4): -3.0359206
• Log P: -0.622873
• Molar Refractivity: 85.8596 cm^3
• Polarizability: 28.453653 Å^3
• Polar Surface Area: 134.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C13H19N5O2 · HCl · H2O

DETAILS

Sigma Aldrich - 852953

Application
Substrate for papain, chymopapain and papaya proteases.1