ChemSpider 2D Image | (2S,2'S)-2,2'-([(1S,5R,8S,11S,14S,18R,21S,24S)-12,25-Bis[(2S)-5-[(diaminomethylene)amino]-2-{[(methylamino)acetyl]amino}pentanoyl]-8,21-bis(4-hydroxybenzyl)-7,10,20,23-tetraoxo-2,3,15,16-tetrathia-6,9 ,12,19,22,25-hexaazatricyclo[22.2.1.1~11,14~]octacosane-5,18-diyl]bis{carbonylimino[(2S)-3-(1H-imidazol-4-yl)-1-oxo-2,1-propanediyl](2S)-1,2-pyrrolidinediylcarbonylimino})bis(3-phenylpropanoic acid) ( non-preferred name) | C92H122N26O20S4

(2S,2'S)-2,2'-([(1S,5R,8S,11S,14S,18R,21S,24S)-12,25-Bis[(2S)-5-[(diaminomethylene)amino]-2-{[(methylamino)acetyl]amino}pentanoyl]-8,21-bis(4-hydroxybenzyl)-7,10,20,23-tetraoxo-2,3,15,16-tetrathia-6,9 ,12,19,22,25-hexaazatricyclo[22.2.1.111,14]octacosane-5,18-diyl]bis{carbonylimino[(2S)-3-(1H-imidazol-4-yl)-1-oxo-2,1-propanediyl](2S)-1,2-pyrrolidinediylcarbonylimino})bis(3-phenylpropanoic acid) ( non-preferred name)

  • Molecular FormulaC92H122N26O20S4
  • Average mass2040.375 Da
  • Monoisotopic mass2038.821167 Da
  • ChemSpider ID23149983

  • defined stereocentres - 16 of 16 defined stereocentres

More details:

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

(2S,2'S)-2,2'-([(1S,5R,8S,11S,14S,18R,21S,24S)-12,25-Bis[(2S)-5-[(diaminomethylen)amino]-2-{[(methylamino)acetyl]amino}pentanoyl]-8,21-bis(4-hydroxybenzyl)-7,10,20,23-tetraoxo-2,3,15,16-tetrathia-6,9, ;12,19,22,25-hexaazatricyclo[22.2.1.111,14]octacosan-5,18-diyl]bis{carbonylimino[(2S)-3-(1H-imidazol-4-yl)-1-oxo-2,1-propandiyl](2S)-1,2-pyrrolidindiylcarbonylimino})bis(3-phenylpropansäure) (non-pre ferred name) [German] [ACD/IUPAC Name]
(2S,2'S)-2,2'-([(1S,5R,8S,11S,14S,18R,21S,24S)-12,25-Bis[(2S)-5-[(diaminomethylene)amino]-2-{[(methylamino)acetyl]amino}pentanoyl]-8,21-bis(4-hydroxybenzyl)-7,10,20,23-tetraoxo-2,3,15,16-tetrathia-6,9 ;,12,19,22,25-hexaazatricyclo[22.2.1.111,14]octacosane-5,18-diyl]bis{carbonylimino[(2S)-3-(1H-imidazol-4-yl)-1-oxo-2,1-propanediyl](2S)-1,2-pyrrolidinediylcarbonylimino})bis(3-phenylpropanoic acid) ( non-preferred name) [ACD/IUPAC Name]
Acide (2S,2'S)-2,2'-([(1S,5R,8S,11S,14S,18R,21S,24S)-12,25-bis[(2S)-5-[(diaminométhylène)amino]-2-{[2-(méthylamino)acétyl]amino}pentanoyl]-8,21-bis(4-hydroxybenzyl)-7,10,20,23-tétraoxo-2,3,15,16-tétra ;thia-6,9,12,19,22,25-hexaazatricyclo[22.2.1.111,14]octacosane-5,18-diyl]bis{carbonylimino[(2S)-3-(1H-imidazol-4-yl)-1-oxo-2,1-propanediyl](2S)-1,2-pyrrolidinediylcarbonylimino})bis(3-phénylpropanoïq ue) (non-preferred name) [French] [ACD/IUPAC Name]
bis c[Sar1-Arg2-MPc3-Tyr4-Cys5-His6-Pro7-Phe8]antiparallel
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL411657/

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.738
Molar Refractivity: 524.9±0.5 cm3
#H bond acceptors: 46
#H bond donors: 26
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 3
ACD/LogP: -0.25
ACD/LogD (pH 5.5): -8.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 799 Å2
Polarizability: 208.1±0.5 10-24cm3
Surface Tension: 73.6±7.0 dyne/cm
Molar Volume: 1304.5±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement