5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-[(5S)-5-amino-5-(hydrazinecarbonyl)pentyl]pentanamide hydrochloride

• ChemBase ID: 156639
• Molecular Formular: C16H31ClN6O3S
• Molecular Mass: 422.97374
• Monoisotopic Mass: 422.18668756
• SMILES: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCC[C@@H](C(=O)NN)N)NC(=O)N2.Cl
• Canonical SMILES: NNC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)N.Cl
• InChI: InChI=1S/C16H30N6O3S.ClH/c17-10(15(24)22-18)5-3-4-8-19-13(23)7-2-1-6-12-14-11(9-26-12)20-16(25)21-14;/h10-12,14H,1-9,17-18H2,(H,19,23)(H,22,24)(H2,20,21,25);1H/t10-,11-,12-,14-;/m0./s1
• InChIKey: MPFPYJPZRZKCKB-KCPPUHGDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-[(5S)-5-amino-5-(hydrazinecarbonyl)pentyl]pentanamide hydrochloride
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-[(5S)-5-amino-5-(hydrazinecarbonyl)pentyl]pentanamide hydrochloride
• Synonyms: Biocytin hydrazide hydrochloride; Nε-(+)-Biotinyl-L-lysinehydrazide hydrochloride

Database IDs

• MDL Number: MFCD00674931
• PubChem SID: 162250776; 24848633
• PubChem CID: 16211275

CALCULATED PROPERTIES

• Acid pKa: 12.607392
• H Acceptors: 5
• H Donor: 6
• LogD (pH = 5.5): -4.1138363
• LogD (pH = 7.4): -2.4903438
• Log P: -1.4524144
• Molar Refractivity: 100.9668 cm^3
• Polarizability: 39.589333 Å^3
• Polar Surface Area: 151.37 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0% (TLC)
• Impurities: ≤9% water
• Empirical Formula (Hill Notation): C16H30N6O3S · HCl