ChemSpider 2D Image | [(4R,7R,13S,16R)-16-Acetamido-13-(3-carbamimidamidopropyl)-4-carbamoyl-3,3,14-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetraazacycloheptadecan-7-yl]acetic acid | C23H39N9O8S2

[(4R,7R,13S,16R)-16-Acetamido-13-(3-carbamimidamidopropyl)-4-carbamoyl-3,3,14-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetraazacycloheptadecan-7-yl]acetic acid

  • Molecular FormulaC23H39N9O8S2
  • Average mass633.741 Da
  • Monoisotopic mass633.236328 Da
  • ChemSpider ID67865166

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[(4R,7R,13S,16R)-16-Acetamido-13-(3-carbamimidamidopropyl)-4-carbamoyl-3,3,14-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetraazacycloheptadecan-7-yl]acetic acid [ACD/IUPAC Name]
[(4R,7R,13S,16R)-16-Acetamido-13-(3-carbamimidamidopropyl)-4-carbamoyl-3,3,14-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetraazacycloheptadecan-7-yl]essigsäure [German] [ACD/IUPAC Name]
1,2-Dithia-5,8,11,14-tetraazacycloheptadecane-7-acetic acid, 16-(acetylamino)-4-(aminocarbonyl)-13-[3-[(aminoiminomethyl)amino]propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-, (4R,7R,13S,16R)- [ACD/Index Name]
Acide [(4R,7R,13S,16R)-16-acétamido-13-(3-carbamimidamidopropyl)-4-carbamoyl-3,3,14-triméthyl-6,9,12,15-tétraoxo-1,2-dithia-5,8,11,14-tétraazacycloheptadécan-7-yl]acétique [French] [ACD/IUPAC Name]
2-((4R,7R,13S,16R)-16-acetamido-4-carbamoyl-13-(3-guanidinopropyl)-3,3,14-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetraazacycloheptadecan-7-yl)acetic acid

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.676
    Molar Refractivity: 153.2±0.5 cm3
    #H bond acceptors: 17
    #H bond donors: 11
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 3
    ACD/LogP: -4.14
    ACD/LogD (pH 5.5): -6.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -6.37
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 330 Å2
    Polarizability: 60.7±0.5 10-24cm3
    Surface Tension: 68.4±7.0 dyne/cm
    Molar Volume: 407.3±7.0 cm3

    Click to predict properties on the Chemicalize site


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