ChemSpider 2D Image | (2S,4S)-1-{[(2-{(2S,4S)-2-Carboxy-4-[(cyclopropylcarbonyl)amino]-1-pyrrolidinyl}-2-oxoethyl)sulfanyl]acetyl}-4-{[(1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-2-pyrrolidinecarboxylic acid (non-preferred na me) | C24H31N5O8S

(2S,4S)-1-{[(2-{(2S,4S)-2-Carboxy-4-[(cyclopropylcarbonyl)amino]-1-pyrrolidinyl}-2-oxoethyl)sulfanyl]acetyl}-4-{[(1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-2-pyrrolidinecarboxylic acid (non-preferred na me)

  • Molecular FormulaC24H31N5O8S
  • Average mass549.597 Da
  • Monoisotopic mass549.189331 Da
  • ChemSpider ID10056639

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,4S)-1-{[(2-{(2S,4S)-2-Carboxy-4-[(cyclopropylcarbonyl)amino]-1-pyrrolidinyl}-2-oxoethyl)sulfanyl]acetyl}-4-{[(1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-2-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
(2S,4S)-1-{[(2-{(2S,4S)-2-Carboxy-4-[(cyclopropylcarbonyl)amino]-1-pyrrolidinyl}-2-oxoethyl)sulfanyl]acetyl}-4-{[(1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-2-pyrrolidinecarboxylic acid (non-preferred na me) [ACD/IUPAC Name]
Acide (2S,4S)-1-{2-[(2-{(2S,4S)-2-carboxy-4-[(cyclopropylcarbonyl)amino]-1-pyrrolidinyl}-2-oxoéthyl)sulfanyl]acétyl}-4-{[(1-méthyl-1H-pyrrol-2-yl)carbonyl]amino}-2-pyrrolidinecarboxylique (non-preferr ed name) [French] [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: 997.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 152.4±3.0 kJ/mol
Flash Point: 556.8±34.3 °C
Index of Refraction: 1.733
Molar Refractivity: 135.4±0.5 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -0.89
ACD/LogD (pH 5.5): -4.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 204 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 74.0±7.0 dyne/cm
Molar Volume: 337.9±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement