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Search term: PGOKBMWPBDRDGN-LVCZELDUSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | Isopropyl (2S)-2-{[(2S)-2-{[(2S)-2-{[(2R)-2-amino-3-sulfanylpropyl]amino}-3-methylpentyl]oxy}-3-phenylpropanoyl]amino}-4-(methylsulfonyl)butanoate | C26H45N3O6S2

Isopropyl (2S)-2-{[(2S)-2-{[(2S)-2-{[(2R)-2-amino-3-sulfanylpropyl]amino}-3-methylpentyl]oxy}-3-phenylpropanoyl]amino}-4-(methylsulfonyl)butanoate

  • Molecular FormulaC26H45N3O6S2
  • Average mass559.782 Da
  • Monoisotopic mass559.274963 Da
  • ChemSpider ID5042607
  • defined stereocentres - 4 of 5 defined stereocentres


More details:






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

(2S)-2-[[(2S)-2-[(2S)-2-[[(2R)-2-amino-3-mercaptopropyl]amino]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester
(2S)-2-{[(2S)-2-{[(2S)-2-{[(2R)-2-Amino-3-sulfanylpropyl]amino}-3-méthylpentyl]oxy}-3-phénylpropanoyl]amino}-4-(méthylsulfonyl)butanoate d'isopropyle [French] [ACD/IUPAC Name]
Butanoic acid, 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-mercaptopropyl]amino]-3-methylpentyl]oxy]-1-oxo-3-phenylpropyl]amino]-4-(methylsulfonyl)-, 1-methylethyl ester, (2S)- [ACD/Index Name]
Isopropyl (2S)-2-{[(2S)-2-{[(2S)-2-{[(2R)-2-amino-3-sulfanylpropyl]amino}-3-methylpentyl]oxy}-3-phenylpropanoyl]amino}-4-(methylsulfonyl)butanoate [ACD/IUPAC Name]
Isopropyl-(2S)-2-{[(2S)-2-{[(2S)-2-{[(2R)-2-amino-3-sulfanylpropyl]amino}-3-methylpentyl]oxy}-3-phenylpropanoyl]amino}-4-(methylsulfonyl)butanoat [German] [ACD/IUPAC Name]
(S)-2-{(S)-2-[(S)-2-((R)-2-Amino-3-mercapto-propylamino)-3-methyl-pentyloxy]-3-phenyl-propionylamino}-4-methanesulfonyl-butyric acid isopropyl ester

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

Bio2_000423 [DBID]
Bio2_000903 [DBID]
KBio2_000525 [DBID]
KBio2_003093 [DBID]
KBio2_005661 [DBID]
KBio3_000949 [DBID]
KBio3_000950 [DBID]
KBioGR_000525 [DBID]
KBioSS_000525 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 744.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.6±3.0 kJ/mol
Flash Point: 404.2±32.9 °C
Index of Refraction: 1.533
Molar Refractivity: 150.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 3.99
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 2.13
ACD/KOC (pH 7.4): 23.17
Polar Surface Area: 184 Å2
Polarizability: 59.7±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 485.0±3.0 cm3

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