(2S)-6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-2-[(2R)-pyrrolidin-2-ylformamido]hexanoic acid

• ChemBase ID: 162056
• Molecular Formular: C21H35N5O5S
• Molecular Mass: 469.5981
• Monoisotopic Mass: 469.23589025
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]1NCCC1)C(=O)O
• Canonical SMILES: O=C(CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)NCCCC[C@@H](C(=O)O)NC(=O)[C@H]1CCCN1
• InChI: InChI=1S/C21H35N5O5S/c27-17(9-2-1-8-16-18-15(12-32-16)25-21(31)26-18)23-10-4-3-6-14(20(29)30)24-19(28)13-7-5-11-22-13/h13-16,18,22H,1-12H2,(H,23,27)(H,24,28)(H,29,30)(H2,25,26,31)/t13-,14+,15+,16+,18+/m1/s1
• InChIKey: WRNBERKLWAYKKP-IMPIEMTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-2-[(2R)-pyrrolidin-2-ylformamido]hexanoic acid
• IUPAC Traditional name: (2S)-6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}-2-[(2R)-pyrrolidin-2-ylformamido]hexanoic acid
• Synonyms: Biocytin-L-proline

Database IDs

• CAS Number: 1356931-03-7
• PubChem SID: 162256191
• PubChem CID: 29973886

CALCULATED PROPERTIES

• Acid pKa: 3.6481493
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -2.880396
• LogD (pH = 7.4): -2.8769608
• Log P: -2.876124
• Molar Refractivity: 119.5249 cm^3
• Polarizability: 47.20272 Å^3
• Polar Surface Area: 148.66 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF; Water/Ammonium Bicarbonate
• Apperance: White Solid
• Melting Point: 125-130°C