ChemSpider 2D Image | Bradykinin fragment 2-9 | C44H61N11O10

Bradykinin fragment 2-9

  • Molecular FormulaC44H61N11O10
  • Average mass904.023 Da
  • Monoisotopic mass903.460266 Da
  • ChemSpider ID28296236
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(Z)-N2-{(2S)-1-Hydroxy-2-[(Z)-(hydroxy{(2S)-1-[(Z)-N-{(2S)-1-hydroxy-2-[(E)-{1-hydroxy-2-[(Z)-{hydroxy[(2S)-1-(L-prolyl)-2-pyrrolidinyl]methylen}amino]ethyliden}amino]-3-phenylpropyliden}seryl]-2-py rrolidinyl}methylen)amino]-3-phenylpropyliden}-L-arginin [German] [ACD/IUPAC Name]
(Z)-N2-{(2S)-1-Hydroxy-2-[(Z)-(hydroxy{(2S)-1-[(Z)-N-{(2S)-1-hydroxy-2-[(E)-{1-hydroxy-2-[(Z)-{hydroxy[(2S)-1-(L-prolyl)-2-pyrrolidinyl]methylene}amino]ethylidene}amino]-3-phenylpropylidene}seryl]-2 -pyrrolidinyl}methylene)amino]-3-phenylpropylidene}-L-arginine [ACD/IUPAC Name]
(Z)-N2-{(2S)-1-Hydroxy-2-[(Z)-(hydroxy{(2S)-1-[(Z)-N-{(2S)-1-hydroxy-2-[(E)-{1-hydroxy-2-[(Z)-{hydroxy[(2S)-1-(L-prolyl)-2-pyrrolidinyl]méthylène}amino]éthylidène}amino]-3-phénylpropylidène}séryl]-2 -pyrrolidinyl}méthylène)amino]-3-phénylpropylidène}-L-arginine [French] [ACD/IUPAC Name]
Bradykinin fragment 2-9
L-Arginine, L-prolyl-L-prolylglycyl-L-phenylalanyl-L-seryl-L-prolyl-L-phenylalanyl- [ACD/Index Name]
L-Arginine, N2-[(2S)-1-hydroxy-2-[[(1Z)-hydroxy[(2S)-1-[(2S)-3-hydroxy-2-[[(1Z,2S)-1-hydroxy-2-[[(1E)-1-hydroxy-2-[[(1Z)-hydroxy[(2S)-1-[(2S)-2-pyrrolidinylcarbonyl]-2-pyrrolidinyl]methylene]amino]e 
thylidene]amino]-3-phenylpropylidene]amino]-1-oxopropyl]-2-pyrrolidinyl]methylene]amino]-3-phenylpropylidene]-, (Z)- [ACD/Index Name]
L-Prolyl-L-prolylglycyl-L-phenylalanyl-L-seryl-L-prolyl-L-phenylalanyl-L-arginin [German] [ACD/IUPAC Name]
L-Prolyl-L-prolylglycyl-L-phenylalanyl-L-seryl-L-prolyl-L-phenylalanyl-L-arginine [ACD/IUPAC Name]
L-Prolyl-L-prolylglycyl-L-phénylalanyl-L-séryl-L-prolyl-L-phénylalanyl-L-arginine [French] [ACD/IUPAC Name]
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 1147.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 177.3±3.0 kJ/mol
Flash Point: 647.6±37.1 °C
Index of Refraction: 1.685
Molar Refractivity: 234.2±0.5 cm3
#H bond acceptors: 21
#H bond donors: 12
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: 3.05
ACD/LogD (pH 5.5): -2.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 335 Å2
Polarizability: 92.9±0.5 10-24cm3
Surface Tension: 66.0±7.0 dyne/cm
Molar Volume: 616.3±7.0 cm3

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