methyl (3S)-3-[(2S,3R)-2-[(2S)-2-[(2S,3R)-2-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)-3-methylpentanamido]-5-methoxy-5-oxopentanamido]-3-hydroxybutanamido]-5-fluoro-4-oxopentanoate

• ChemBase ID: 106531
• Molecular Formular: C38H62FN7O12S
• Molecular Mass: 860.0019832
• Monoisotopic Mass: 859.41611968
• SMILES: CC[C@@H](C)[C@H](NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)C(=O)N[C@@H](CCC(=O)OC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)OC)C(=O)CF
• Canonical SMILES: COC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)CF)CC(=O)OC)[C@H](O)C)NC(=O)[C@H]([C@@H](CC)C)NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C38H62FN7O12S/c1-6-21(2)32(44-29(50)14-8-7-11-17-40-28(49)13-10-9-12-27-34-25(20-59-27)43-38(56)46-34)36(54)41-23(15-16-30(51)57-4)35(53)45-33(22(3)47)37(55)42-24(26(48)19-39)18-31(52)58-5/h21-25,27,32-34,47H,6-20H2,1-5H3,(H,40,49)(H,41,54)(H,42,55)(H,44,50)(H,45,53)(H2,43,46,56)/t21-,22-,23+,24+,25+,27+,32+,33+,34+/m1/s1
• InChIKey: IYEFTEIWZOFJHC-ALOGYFKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-3-[(2S,3R)-2-[(2S)-2-[(2S,3R)-2-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)-3-methylpentanamido]-5-methoxy-5-oxopentanamido]-3-hydroxybutanamido]-5-fluoro-4-oxopentanoate
• IUPAC Traditional name: methyl (3S)-3-[(2S,3R)-2-[(2S)-2-[(2S,3R)-2-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)-3-methylpentanamido]-5-methoxy-5-oxopentanamido]-3-hydroxybutanamido]-5-fluoro-4-oxopentanoate
• Synonyms: Biotin-Ile-Glu(OMe)-Thr-Asp(OMe)-FMK; Biotin-IE(OMe)TD(OMe)-FMK; Biotin-Ile-Glu(OMe)-Thr-Asp(OMe)-Fluoromethylketone

Database IDs

• PubChem SID: 162105991
• PubChem CID: 25108697

CALCULATED PROPERTIES

• Acid pKa: 11.235182
• H Acceptors: 10
• H Donor: 8
• LogD (pH = 5.5): -1.1151013
• LogD (pH = 7.4): -1.1151569
• Log P: -1.1151006
• Molar Refractivity: 210.1847 cm^3
• Polarizability: 83.019394 Å^3
• Polar Surface Area: 276.53 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false