ChemSpider 2D Image | N-Acetyl-3-(2-naphthyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-4-acetamido-L-phenylalanyl-4-acetamido-D-phenylalanyl-L-leucyl-N~6~-isopropyl-L-lysyl-L-prolyl-D-alaninamide | C80H102ClN15O14

N-Acetyl-3-(2-naphthyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-4-acetamido-L-phenylalanyl-4-acetamido-D-phenylalanyl-L-leucyl-N6-isopropyl-L-lysyl-L-prolyl-D-alaninamide

  • Molecular FormulaC80H102ClN15O14
  • Average mass1533.211 Da
  • Monoisotopic mass1531.741943 Da
  • ChemSpider ID17293858

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2S)-N-[(2R)-1-Amino-1-oxo-2-propanyl]-1-[(2S,5S,8R,11S,14S,17R,20R,23R)-8,11-bis(4-acetamidobenzyl)-20-(4-chlorbenzyl)-14-(hydroxymethyl)-5-isobutyl-2-[4-(isopropylamino)butyl]-23-(2-naphthylmethyl)- 4,7,10,13,16,19,22,25-octaoxo-17-(3-pyridinylmethyl)-3,6,9,12,15,18,21,24-octaazahexacosan-1-oyl]-2-pyrrolidincarboxamid (non-preferred name) [German] [ACD/IUPAC Name]
(2S)-N-[(2R)-1-Amino-1-oxo-2-propanyl]-1-[(2S,5S,8R,11S,14S,17R,20R,23R)-8,11-bis(4-acetamidobenzyl)-20-(4-chlorobenzyl)-14-(hydroxymethyl)-5-isobutyl-2-[4-(isopropylamino)butyl]-23-(2-naphthylmethyl) -4,7,10,13,16,19,22,25-octaoxo-17-(3-pyridinylmethyl)-3,6,9,12,15,18,21,24-octaazahexacosan-1-oyl]-2-pyrrolidinecarboxamide (non-preferred name) [ACD/IUPAC Name]
(2S)-N-[(2R)-1-Amino-1-oxo-2-propanyl]-1-[(2S,5S,8R,11S,14S,17R,20R,23R)-8,11-bis(4-acétamidobenzyl)-20-(4-chlorobenzyl)-14-(hydroxyméthyl)-5-isobutyl-2-[4-(isopropylamino)butyl]-23-(2-naphtylméthyl)- 4,7,10,13,16,19,22,25-octaoxo-17-(3-pyridinylméthyl)-3,6,9,12,15,18,21,24-octaazahexacosan-1-oyl]-2-pyrrolidinecarboxamide (non-preferred name) [French] [ACD/IUPAC Name]
170157-13-8 [RN]
D-Alaninamide, N-acetyl-3-(2-naphthalenyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-4-(acetylamino)-L-phenylalanyl-4-(acetylamino)-D-phenylalanyl-L-leucyl-N6-(1-methylethyl) -L-lysyl-L-prolyl- [ACD/Index Name]
N-Acetyl-3-(2-naphthyl)-D-alanyl-4-chlor-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-4-acetamido-L-phenylalanyl-4-acetamido-D-phenylalanyl-L-leucyl-N6-isopropyl-L-lysyl-L-prolyl-D-alaninamid [German] [ACD/IUPAC Name]
N-Acetyl-3-(2-naphthyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-4-acetamido-L-phenylalanyl-4-acetamido-D-phenylalanyl-L-leucyl-N6-isopropyl-L-lysyl-L-prolyl-D-alaninamide [ACD/IUPAC Name]
N-Acétyl-3-(2-naphtyl)-D-alanyl-4-chloro-D-phénylalanyl-3-(3-pyridinyl)-D-alanyl-L-séryl-4-acétamido-L-phénylalanyl-4-acétamido-D-phénylalanyl-L-leucyl-N6-isopropyl-L-lysyl-L-prolyl-D-alaninamide [French] [ACD/IUPAC Name]
40298-69-9 [RN]
Ac-D-Nal-[D-(pCl)Phe]-D-Pal-Ser-[Aph(Ac)]-D-[Aph(Ac)]-Leu-ILys-Pro-DAla-NH2
More...

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

S3439D3B35 [DBID]
UNII:S3439D3B35 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1774.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 298.4±3.0 kJ/mol
Flash Point: 1026.7±34.3 °C
Index of Refraction: 1.611
Molar Refractivity: 415.2±0.3 cm3
#H bond acceptors: 29
#H bond donors: 15
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 4
ACD/LogP: 5.71
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.80
Polar Surface Area: 429 Å2
Polarizability: 164.6±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 1196.5±3.0 cm3

Click to predict properties on the Chemicalize site


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