2-amino-4-({1-[(carboxymethyl)carbamoyl]-2-{[5-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)pentyl]sulfanyl}ethyl}carbamoyl)butanoic acid

• ChemBase ID: 176340
• Molecular Formular: C25H42N6O8S2
• Molecular Mass: 618.76638
• Monoisotopic Mass: 618.25055433
• SMILES: NC(CCC(=O)NC(C(=O)NCC(=O)O)CSCCCCCNC(=O)CCCCC1C2C(CS1)NC(=O)N2)C(=O)O
• Canonical SMILES: O=C(CCCCC1SCC2C1NC(=O)N2)NCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
• InChI: InChI=1S/C25H42N6O8S2/c26-15(24(37)38)8-9-20(33)29-17(23(36)28-12-21(34)35)13-40-11-5-1-4-10-27-19(32)7-3-2-6-18-22-16(14-41-18)30-25(39)31-22/h15-18,22H,1-14,26H2,(H,27,32)(H,28,36)(H,29,33)(H,34,35)(H,37,38)(H2,30,31,39)
• InChIKey: GBXDRDHFOTUNFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-({1-[(carboxymethyl)carbamoyl]-2-{[5-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)pentyl]sulfanyl}ethyl}carbamoyl)butanoic acid
• IUPAC Traditional name: 2-amino-4-{[1-(carboxymethylcarbamoyl)-2-{[5-(5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanamido)pentyl]sulfanyl}ethyl]carbamoyl}butanoic acid
• Synonyms: S-(1-Pentyl-5-biotinylamido)glutathione

Database IDs

• PubChem SID: 164232250
• PubChem CID: 4407920

CALCULATED PROPERTIES

• Acid pKa: 1.8195838
• H Acceptors: 9
• H Donor: 8
• LogD (pH = 5.5): -5.656211
• LogD (pH = 7.4): -7.201927
• Log P: -4.0060415
• Molar Refractivity: 152.7269 cm^3
• Polarizability: 60.20919 Å^3
• Polar Surface Area: 229.05 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Off-White Powder
• Melting Point: >168°C dec.

Safety Information

• Storage Condition: -20°C Freezer