ChemSpider 2D Image | SELEPRESSIN | C46H73N13O11S2

SELEPRESSIN

  • Molecular FormulaC46H73N13O11S2
  • Average mass1048.282 Da
  • Monoisotopic mass1047.499390 Da
  • ChemSpider ID26609297
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

[2-L-phenylalanine,3-L-isoleucine,4-(6-oxo-L-lysine),8-[5-N-(1-methylethyl)-L-ornithine]]human vasopressin
1-({(4R,7S,10S,13S,16S,19R)-19-Amino-10-(4-amino-4-oxobutyl)-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-2-butanyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)-L-pro ;lyl-N5-isopropyl-L-ornithylglycinamid [German] [ACD/IUPAC Name]
1-({(4R,7S,10S,13S,16S,19R)-19-Amino-10-(4-amino-4-oxobutyl)-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-2-butanyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)-L-pro ;lyl-N5-isopropyl-L-ornithylglycinamide [ACD/IUPAC Name]
1-({(4R,7S,10S,13S,16S,19R)-19-Amino-10-(4-amino-4-oxobutyl)-7-(2-amino-2-oxoéthyl)-16-benzyl-13-[(2S)-2-butanyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)-L-pro ;lyl-N5-isopropyl-L-ornithylglycinamide [French] [ACD/IUPAC Name]
876296-47-8 [RN]
8P2T76M0SJ
9418
FE 202158
Glycinamide, 1-[[(4R,7S,10S,13S,16S,19R)-19-amino-10-(4-amino-4-oxobutyl)-7-(2-amino-2-oxoethyl)-13-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-16-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentaazacycloe ;icos-4-yl]carbonyl]-L-prolyl-N5-(1-methylethyl)-L-ornithyl- [ACD/Index Name]
Glycinamide, L-cysteinyl-L-phenylalanyl-L-isoleucyl-6-oxo-L-lysyl-L-asparaginyl-L-cysteinyl-L-prolyl-N5-(1-methylethyl)-L-ornithyl-, cyclic (1→6)-disulfide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 1512.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 235.0±3.0 kJ/mol
Flash Point: 868.3±34.3 °C
Index of Refraction: 1.545
Molar Refractivity: 269.7±0.3 cm3
#H bond acceptors: 24
#H bond donors: 16
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: -3.83
ACD/LogD (pH 5.5): -7.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 442 Å2
Polarizability: 106.9±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 852.6±3.0 cm3

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