Found 1 result

Search term: NUEQNUVEEKTGQM-GTBIJRGCSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (3S,6S,14S,17S,20R,25aS)-14-[(N-Acetyl-L-norleucyl)amino]-17-(1H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-20-(2-naphthylmethyl)-1,4,12,15,18,21-hexaoxotetracosahydro-1H-pyrrolo[2,1-f][1,4,7,10,13, 18]hexaazacyclotricosine-6-carboxamide | C53H66N12O9

(3S,6S,14S,17S,20R,25aS)-14-[(N-Acetyl-L-norleucyl)amino]-17-(1H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-20-(2-naphthylmethyl)-1,4,12,15,18,21-hexaoxotetracosahydro-1H-pyrrolo[2,1-f][1,4,7,10,13, 18]hexaazacyclotricosine-6-carboxamide

  • Molecular FormulaC53H66N12O9
  • Average mass1015.166 Da
  • Monoisotopic mass1014.507568 Da
  • ChemSpider ID24681892

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3S,6S,14S,17S,20R,25aS)-14-[(N-Acetyl-L-norleucyl)amino]-17-(1H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-20-(2-naphthylmethyl)-1,4,12,15,18,21-hexaoxotetracosahydro-1H-pyrrolo[2,1-f][1,4,7,10,13, 18]hexaazacyclotricosin-6-carboxamid [German] [ACD/IUPAC Name]
(3S,6S,14S,17S,20R,25aS)-14-[(N-Acetyl-L-norleucyl)amino]-17-(1H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-20-(2-naphthylmethyl)-1,4,12,15,18,21-hexaoxotetracosahydro-1H-pyrrolo[2,1-f][1,4,7,10,13, 18]hexaazacyclotricosine-6-carboxamide [ACD/IUPAC Name]
(3S,6S,14S,17S,20R,25aS)-14-[(N-Acétyl-L-norleucyl)amino]-17-(1H-imidazol-4-ylméthyl)-3-(1H-indol-3-ylméthyl)-20-(2-naphtylméthyl)-1,4,12,15,18,21-hexaoxotétracosahydro-1H-pyrrolo[2,1-f][1,4,7,10,13,1 8]hexaazacyclotricosine-6-carboxamide [French] [ACD/IUPAC Name]
1H-Pyrrolo[2,1-f][1,4,7,10,13,18]hexaazacyclotricosine-6-carboxamide, 14-[[(2S)-2-(acetylamino)-1-oxohexyl]amino]tetracosahydro-17-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-20-(2-naphthalenylme thyl)-1,4,12,15,18,21-hexaoxo-, (3S,6S,14S,17S,20R,25aS)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1514.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 235.5±3.0 kJ/mol
Flash Point: 869.7±34.3 °C
Index of Refraction: 1.665
Molar Refractivity: 275.0±0.4 cm3
#H bond acceptors: 21
#H bond donors: 11
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -0.10
ACD/LogD (pH 5.5): -0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.18
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.32
ACD/KOC (pH 7.4): 58.70
Polar Surface Area: 312 Å2
Polarizability: 109.0±0.5 10-24cm3
Surface Tension: 76.3±5.0 dyne/cm
Molar Volume: 740.5±5.0 cm3

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