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

• ChemBase ID: 162055
• Molecular Formular: C26H43N5O7S
• Molecular Mass: 569.71392
• Monoisotopic Mass: 569.28831974
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCCC[C@H](NC(=O)[C@H]1N(CCC1)C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(NCCCC[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C26H43N5O7S/c1-26(2,3)38-25(37)31-14-8-10-18(31)22(33)28-16(23(34)35)9-6-7-13-27-20(32)12-5-4-11-19-21-17(15-39-19)29-24(36)30-21/h16-19,21H,4-15H2,1-3H3,(H,27,32)(H,28,33)(H,34,35)(H2,29,30,36)/t16-,17-,18-,19-,21-/m0/s1
• InChIKey: YIFYSEWVLQYMPH-JLCRNFDHSA-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-{[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]formamido}hexanoic acid
• IUPAC Traditional name: (2S)-6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}-2-{[(2S)-1-(tert-butoxycarbonyl)pyrrolidin-2-yl]formamido}hexanoic acid
• Synonyms: Biocytin-N-(t-boc)-L-proline

Database IDs

• CAS Number: 1356383-21-5
• PubChem SID: 162256190
• PubChem CID: 71313970

CALCULATED PROPERTIES

• Acid pKa: 3.5478542
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -1.0665009
• LogD (pH = 7.4): -2.481328
• Log P: 0.8792479
• Molar Refractivity: 144.52 cm^3
• Polarizability: 56.83648 Å^3
• Polar Surface Area: 166.17 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF; Ethanol; Methanol
• Apperance: White Solid
• Melting Point: 100-105°C