ChemSpider 2D Image | (2S,21S)-23-({2-[(1S)-1-Amino-3-methylbutyl]-1,3-thiazol-4-yl}carbonyl)-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.1~11,15~.0~2,19~]hexacosa-11(26),12,14-triene-6,18-dione | C34H49N5O5S

(2S,21S)-23-({2-[(1S)-1-Amino-3-methylbutyl]-1,3-thiazol-4-yl}carbonyl)-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11(26),12,14-triene-6,18-dione

  • Molecular FormulaC34H49N5O5S
  • Average mass639.848 Da
  • Monoisotopic mass639.345459 Da
  • ChemSpider ID128777000

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(2S,21S)-23-({2-[(1S)-1-Amino-3-methylbutyl]-1,3-thiazol-4-yl}carbonyl)-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11(26),12,14-trien-6,18-dion [German] [ACD/IUPAC Name]
(2S,21S)-23-({2-[(1S)-1-Amino-3-methylbutyl]-1,3-thiazol-4-yl}carbonyl)-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11(26),12,14-triene-6,18-dione [ACD/IUPAC Name]
(2S,21S)-23-({2-[(1S)-1-Amino-3-méthylbutyl]-1,3-thiazol-4-yl}carbonyl)-12,13-diméthoxy-7,19,23-triazatétracyclo[19.3.1.111,15.02,19]hexacosa-11(26),12,14-triène-6,18-dione [French] [ACD/IUPAC Name]
20H-1,5-Methano-15,11-metheno-8H-[1,5]diazocino[1,2-a][1,7]diazacyclooctadecine-8,20-dione, 3-[[2-[(1S)-1-amino-3-methylbutyl]-4-thiazolyl]carbonyl]-1,2,3,4,5,6,9,10,16,17,18,19,21,22,23,23a-hexadecah ydro-13,14-dimethoxy-, (5S,23aS)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 846.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 123.0±3.0 kJ/mol
Flash Point: 465.8±34.3 °C
Index of Refraction: 1.607
Molar Refractivity: 175.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.17
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 20.46
ACD/KOC (pH 7.4): 244.14
Polar Surface Area: 155 Å2
Polarizability: 69.7±0.5 10-24cm3
Surface Tension: 60.6±5.0 dyne/cm
Molar Volume: 509.2±5.0 cm3

Click to predict properties on the Chemicalize site


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