ChemSpider 2D Image | N~2~-[{1-[(2-{N-[(2S)-2-{[2-({[(4R)-1-{N~2~-[(2R)-2-Amino-5-carbamimidamido-1-hydroxypentylidene]arginylprolyl}-4-hydroxy-2-pyrrolidinyl](hydroxy)methylene}amino)-1-hydroxyethylidene]amino}-1-hydroxy- 3-(2-thienyl)propylidene]-L-seryl}-1,2,3,4-tetrahydro-3-isoquinolinyl)carbonyl]octahydro-1H-indol-2-yl}(hydroxy)methylene]-L-arginine | C59H89N19O13S

N2-[{1-[(2-{N-[(2S)-2-{[2-({[(4R)-1-{N2-[(2R)-2-Amino-5-carbamimidamido-1-hydroxypentylidene]arginylprolyl}-4-hydroxy-2-pyrrolidinyl](hydroxy)methylene}amino)-1-hydroxyethylidene]amino}-1-hydroxy- 3-(2-thienyl)propylidene]-L-seryl}-1,2,3,4-tetrahydro-3-isoquinolinyl)carbonyl]octahydro-1H-indol-2-yl}(hydroxy)methylene]-L-arginine

  • Molecular FormulaC59H89N19O13S
  • Average mass1304.522 Da
  • Monoisotopic mass1303.660767 Da
  • ChemSpider ID57642999

  • defined stereocentres - 5 of 12 defined stereocentres

More details:

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

L-Arginine, N2-[[1-[[2-[(2S)-2-[[(2S)-2-[[2-[[[(4R)-1-[[1-[2-[[(2R)-2-amino-5-[(aminoiminomethyl)amino]-1-hydroxypentylidene]amino]-5-[(aminoiminomethyl)amino]-1-oxopentyl]-2-pyrrolidinyl]carbonyl]- 
4-hydroxy-2-pyrrolidinyl]hydroxymethylene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-(2-thienyl)propylidene]amino]-3-hydroxy-1-oxopropyl]-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl]octahydro-1H-in dol-2-yl]hydroxymethylene]- [ACD/Index Name]
N2-[{1-[(2-{N-[(2S)-2-{[2-({[(4R)-1-{N2-[(2R)-2-Amino-5-carbamimidamido-1-hydroxypentyliden]arginylprolyl}-4-hydroxy-2-pyrrolidinyl](hydroxy)methylen}amino)-1-hydroxyethyliden]amino}-1-hydroxy-3-( 2-thienyl)propyliden]-L-seryl}-1,2,3,4-tetrahydro-3-isochinolinyl)carbonyl]octahydro-1H-indol-2-yl}(hydroxy)methylen]-L-arginin [German] [ACD/IUPAC Name]
N2-[{1-[(2-{N-[(2S)-2-{[2-({[(4R)-1-{N2-[(2R)-2-Amino-5-carbamimidamido-1-hydroxypentylidène]arginylprolyl}-4-hydroxy-2-pyrrolidinyl](hydroxy)méthylène}amino)-1-hydroxyéthylidène]amino}-1-hydroxy- 3-(2-thiényl)propylidène]-L-séryl}-1,2,3,4-tétrahydro-3-isoquinoléinyl)carbonyl]octahydro-1H-indol-2-yl}(hydroxy)méthylène]-L-arginine [French] [ACD/IUPAC Name]
N2-[{1-[(2-{N-[(2S)-2-{[2-({[(4R)-1-{N2-[(2R)-2-Amino-5-carbamimidamido-1-hydroxypentylidene]arginylprolyl}-4-hydroxy-2-pyrrolidinyl](hydroxy)methylene}amino)-1-hydroxyethylidene]amino}-1-hydroxy- 3-(2-thienyl)propylidene]-L-seryl}-1,2,3,4-tetrahydro-3-isoquinolinyl)carbonyl]octahydro-1H-indol-2-yl}(hydroxy)methylene]-L-arginine [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 1443.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 231.1±3.0 kJ/mol
Flash Point: 826.6±37.1 °C
Index of Refraction: 1.742
Molar Refractivity: 329.2±0.5 cm3
#H bond acceptors: 32
#H bond donors: 22
#Freely Rotating Bonds: 33
#Rule of 5 Violations: 3
ACD/LogP: -0.14
ACD/LogD (pH 5.5): -6.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 562 Å2
Polarizability: 130.5±0.5 10-24cm3
Surface Tension: 77.6±7.0 dyne/cm
Molar Volume: 814.3±7.0 cm3

Click to predict properties on the Chemicalize site


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