ChemSpider 2D Image | cilengitide | C27H40N8O7


  • Molecular FormulaC27H40N8O7
  • Average mass588.656 Da
  • Monoisotopic mass588.302002 Da
  • ChemSpider ID154046
  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source

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

188968-51-6 [RN]
cilengitide [INN] [USAN] [Wiki]
Cyclo(L-arginylglycyl-L-α-asparagyl-D-phenylalanyl-N-methyl-L-valyl) [German] [ACD/IUPAC Name]
Cyclo(L-arginylglycyl-L-α-aspartyl-D-phenylalanyl-N-methyl-L-valyl) [ACD/Index Name] [ACD/IUPAC Name]
Cyclo(L-arginylglycyl-L-α-aspartyl-D-phénylalanyl-N-méthyl-L-valyl) [French] [ACD/IUPAC Name]
[(2S,5R,8S,11S)-5-benzyl-11-(3-guanidino-propyl)-8-isopropyl-7-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13pentaaza-cyclopentadec-2-yl]-acetic acid
2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-5-(phenylmethyl)-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
2-[(2S,5R,8S,11S)-5-benzyl-11-(3-carbamimidamidopropyl)-7-methyl-3,6,9,12,15-pentaoxo-8-(propan-2-yl)-1,4,7,10,13-pentaazacyclopentadecan-2-yl]acetic acid

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

D03497 [DBID]
EMD 121974 [DBID]
EMD-121974 [DBID]
EMD-85189 [DBID]
NSC-707544 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.643
Molar Refractivity: 150.4±0.5 cm3
#H bond acceptors: 15
#H bond donors: 9
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -2.46
ACD/LogD (pH 5.5): -4.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 236 Å2
Polarizability: 59.6±0.5 10-24cm3
Surface Tension: 59.0±7.0 dyne/cm
Molar Volume: 415.6±7.0 cm3

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