Found 1 result

Search term: PHFYNENDJGGXOG-MOIREFPPSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | N-{[(3R,6S,9S,12E)-3-{[L-alpha-Aspartyl-N~5~-(diaminomethylene)-L-ornithyl]amino}-6-(4-hydroxybenzyl)-4,7-dioxo-1-thia-5,8-diazacyclotridec-12-en-9-yl]carbonyl}-L-histidyl-L-prolyl-L-phenylalanine | C48H63N13O12S

N-{[(3R,6S,9S,12E)-3-{[L-α-Aspartyl-N5-(diaminomethylene)-L-ornithyl]amino}-6-(4-hydroxybenzyl)-4,7-dioxo-1-thia-5,8-diazacyclotridec-12-en-9-yl]carbonyl}-L-histidyl-L-prolyl-L-phenylalanine

  • Molecular FormulaC48H63N13O12S
  • Average mass1046.159 Da
  • Monoisotopic mass1045.443970 Da
  • ChemSpider ID8255304

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

L-Phenylalanine, N-[[(3R,6S,9S,12E)-3-[[(2S)-2-[[(2S)-2-amino-3-carboxy-1-oxopropyl]amino]-5-[(diaminomethylene)amino]-1-oxopentyl]amino]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-thia-5,8-diazacyclotri dec-12-en-9-yl]carbonyl]-L-histidyl-L-prolyl- [ACD/Index Name]
N-{[(3R,6S,9S,12E)-3-{[L-α-Asparagyl-N5-(diaminomethylen)-L-ornithyl]amino}-6-(4-hydroxybenzyl)-4,7-dioxo-1-thia-5,8-diazacyclotridec-12-en-9-yl]carbonyl}-L-histidyl-L-prolyl-L-phenylalanin [German] [ACD/IUPAC Name]
N-{[(3R,6S,9S,12E)-3-{[L-α-Aspartyl-N5-(diaminomethylene)-L-ornithyl]amino}-6-(4-hydroxybenzyl)-4,7-dioxo-1-thia-5,8-diazacyclotridec-12-en-9-yl]carbonyl}-L-histidyl-L-prolyl-L-phenylalanine [ACD/IUPAC Name]
N-{[(3R,6S,9S,12E)-3-{[L-α-Aspartyl-N5-(diaminométhylène)-L-ornithyl]amino}-6-(4-hydroxybenzyl)-4,7-dioxo-1-thia-5,8-diazacyclotridéc-12-én-9-yl]carbonyl}-L-histidyl-L-prolyl-L-phénylalanine [French] [ACD/IUPAC Name]
(3S)-3-amino-3-{[(1S)-1-{[(3R,6S,9S,12E)-9-{[(2S)-1-[(2S)-2-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl}-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-thia-5,8-diazacyclotridec-12-en-3-yl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}propanoic acid
analog of Angiotensin II with trans vinyl sulfide bridge
CHEMBL266450

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.706
Molar Refractivity: 266.3±0.5 cm3
#H bond acceptors: 25
#H bond donors: 16
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: 0.62
ACD/LogD (pH 5.5): -4.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 434 Å2
Polarizability: 105.6±0.5 10-24cm3
Surface Tension: 70.8±7.0 dyne/cm
Molar Volume: 684.3±7.0 cm3

Click to predict properties on the Chemicalize site


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