ChemSpider 2D Image | Biphalin | C46H56N10O10

Biphalin

  • Molecular FormulaC46H56N10O10
  • Average mass908.998 Da
  • Monoisotopic mass908.418091 Da
  • ChemSpider ID4589475
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(2S)-2-amino-N-[(2R,8S,13S,19R,22S)-22-amino-8,13-dibenzyl-23-(4-hydroxyphenyl)-19-methyl-3,6,9,12,15,18,21-heptaoxo-4,7,10,11,14,17,20-heptaazatricosan-2-yl]-3-(4-hydroxyphenyl)propanamide (non-preferred name)
(2S,2'S)-N,N'-[(2R,8S,13S,19R)-8,13-Dibenzyl-3,6,9,12,15,18-hexaoxo-4,7,10,11,14,17-hexaazaicosan-2,19-diyl]bis[2-amino-3-(4-hydroxyphenyl)propanamid] [German] [ACD/IUPAC Name]
(2S,2'S)-N,N'-[(2R,8S,13S,19R)-8,13-Dibenzyl-3,6,9,12,15,18-hexaoxo-4,7,10,11,14,17-hexaazaicosane-2,19-diyl]bis[2-amino-3-(4-hydroxyphenyl)propanamide] [ACD/IUPAC Name]
(2S,2'S)-N,N'-[(2R,8S,13S,19R)-8,13-Dibenzyl-3,6,9,12,15,18-hexaoxo-4,7,10,11,14,17-hexaazaicosane-2,19-diyl]bis[2-amino-3-(4-hydroxyphényl)propanamide] [French] [ACD/IUPAC Name]
Biphalin
(2S)-2-AMINO-N-[(1R)-1-[({[(1S)-1-{N'-[(2S)-2-{2-[(2R)-2-[(2S)-2-AMINO-3-(4-HYDROXYPHENYL)PROPANAMIDO]PROPANAMIDO]ACETAMIDO}-3-PHENYLPROPANOYL]HYDRAZINECARBONYL}-2-PHENYLETHYL]CARBAMOYL}METHYL)CARBAMOYL]ETHYL]-3-(4-HYDROXYPHENYL)PROPANAMIDE
(Tyr-ala-gly-phe-NH2)2
(Tyr-DAla-Gly-Phe-NH)2
(Tyrosyl-alanyl-glycyl-phenylalaninamide)dimer
83916-01-2 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 1395.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 219.5±3.0 kJ/mol
Flash Point: 797.8±34.3 °C
Index of Refraction: 1.619
Molar Refractivity: 241.5±0.3 cm3
#H bond acceptors: 20
#H bond donors: 14
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: 1.98
ACD/LogD (pH 5.5): -3.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.66
Polar Surface Area: 325 Å2
Polarizability: 95.7±0.5 10-24cm3
Surface Tension: 62.1±3.0 dyne/cm
Molar Volume: 688.5±3.0 cm3

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