ChemSpider 2D Image | (2S)-2-({[(2S,3aS,7aS)-1-({2-[(2S)-2-Amino-3-hydroxypropanoyl]-1,2,3,4-tetrahydro-3-isoquinolinyl}carbonyl)octahydro-1H-indol-2-yl]carbonyl}amino)-5-[(diaminomethylene)amino]pentanoic acid (non-prefer red name) | C28H41N7O6

(2S)-2-({[(2S,3aS,7aS)-1-({2-[(2S)-2-Amino-3-hydroxypropanoyl]-1,2,3,4-tetrahydro-3-isoquinolinyl}carbonyl)octahydro-1H-indol-2-yl]carbonyl}amino)-5-[(diaminomethylene)amino]pentanoic acid (non-prefer red name)

  • Molecular FormulaC28H41N7O6
  • Average mass571.668 Da
  • Monoisotopic mass571.311829 Da
  • ChemSpider ID166997

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(2S)-2-({[(2S,3aS,7aS)-1-({2-[(2S)-2-Amino-3-hydroxypropanoyl]-1,2,3,4-tetrahydro-3-isochinolinyl}carbonyl)octahydro-1H-indol-2-yl]carbonyl}amino)-5-[(diaminomethylen)amino]pentansäure (non-preferred name) [German] [ACD/IUPAC Name]
(2S)-2-({[(2S,3aS,7aS)-1-({2-[(2S)-2-Amino-3-hydroxypropanoyl]-1,2,3,4-tetrahydro-3-isoquinolinyl}carbonyl)octahydro-1H-indol-2-yl]carbonyl}amino)-5-[(diaminomethylene)amino]pentanoic acid (non-prefer red name) [ACD/IUPAC Name]
Acide (2S)-2-({[(2S,3aS,7aS)-1-({2-[(2S)-2-amino-3-hydroxypropanoyl]-1,2,3,4-tétrahydro-3-isoquinoléinyl}carbonyl)octahydro-1H-indol-2-yl]carbonyl}amino)-5-[(diaminométhylène)amino]pentanoïque (non-pr eferred name) [French] [ACD/IUPAC Name]
(2S)-2-{[(2S,3AS,7AS)-1-{2-[(2S)-2-AMINO-3-HYDROXYPROPANOYL]-3,4-DIHYDRO-1H-ISOQUINOLINE-3-CARBONYL}-OCTAHYDROINDOL-2-YL]FORMAMIDO}-5-[(DIAMINOMETHYLIDENE)AMINO]PENTANOIC ACID
148416-85-7 [RN]
Ser-tic-oic-arg
Seryl-tetrahydroisoquinolinecarbonyl-octahydroindole-2-carbonyl-arginine

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: 1.712
Molar Refractivity: 146.3±0.5 cm3
#H bond acceptors: 13
#H bond donors: 9
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 0.81
ACD/LogD (pH 5.5): -2.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 218 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 69.8±7.0 dyne/cm
Molar Volume: 373.5±7.0 cm3

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