ChemSpider 2D Image | N-{[(4R,7S,10S,13S,16S,19R)-19-(L-alanylamino)-10-(4-aminobutyl)-16-(cyclohexylmethyl)-7-(4-hydroxybenzyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-valine | C49H70N10O10S2

N-{[(4R,7S,10S,13S,16S,19R)-19-(L-alanylamino)-10-(4-aminobutyl)-16-(cyclohexylmethyl)-7-(4-hydroxybenzyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-valine

  • Molecular FormulaC49H70N10O10S2
  • Average mass1023.271 Da
  • Monoisotopic mass1022.471802 Da
  • ChemSpider ID10168042
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

L-Valine, N-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-1-oxopropyl]amino]-16-(cyclohexylmethyl)-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia -5,8,11,14,17-pentaazacycloeicos-4-yl]carbonyl]- [ACD/Index Name]
L-valine, N-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-1-oxopropyl]amino]-16-(cyclohexylmethyl)-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloeicos-4-yl]carbonyl]-
N-{[(4R,7S,10S,13S,16S,19R)-19-(L-Alanylamino)-10-(4-aminobutyl)-16-(cyclohexylmethyl)-7-(4-hydroxybenzyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4- yl]carbonyl}-L-valin [German] [ACD/IUPAC Name]
N-{[(4R,7S,10S,13S,16S,19R)-19-(L-Alanylamino)-10-(4-aminobutyl)-16-(cyclohexylmethyl)-7-(4-hydroxybenzyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4- yl]carbonyl}-L-valine [ACD/IUPAC Name]
N-{[(4R,7S,10S,13S,16S,19R)-19-(L-Alanylamino)-10-(4-aminobutyl)-16-(cyclohexylméthyl)-7-(4-hydroxybenzyl)-13-(1H-indol-3-ylméthyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4- yl]carbonyl}-L-valine [French] [ACD/IUPAC Name]
N-{[(4R,7S,10S,13S,16S,19R)-19-(L-alanylamino)-10-(4-aminobutyl)-16-(cyclohexylmethyl)-7-(4-hydroxybenzyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-valine
(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-16-(cyclohexylmethyl)-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
[Cha6]URP
Urotensin II-related peptide
urotensin-II-related peptide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 1407.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 224.3±3.0 kJ/mol
Flash Point: 805.1±34.3 °C
Index of Refraction: 1.651
Molar Refractivity: 273.6±0.4 cm3
#H bond acceptors: 20
#H bond donors: 14
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 2.94
ACD/LogD (pH 5.5): -2.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 380 Å2
Polarizability: 108.4±0.5 10-24cm3
Surface Tension: 74.7±5.0 dyne/cm
Molar Volume: 749.2±5.0 cm3

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