ChemSpider 2D Image | Alanyl-N-[19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-4-carboxy-10,16-bis(1-hydroxyethyl)-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2 -dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontan-37-yl]glycinamide | C76H104N18O19S2

Alanyl-N-[19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-4-carboxy-10,16-bis(1-hydroxyethyl)-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2 -dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontan-37-yl]glycinamide

  • Molecular FormulaC76H104N18O19S2
  • Average mass1637.878 Da
  • Monoisotopic mass1636.716675 Da
  • ChemSpider ID17286488

More details:

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

19,34-bis(4-aminobutyl)-31-(2-amino-2-oxo-ethyl)-37-[[2-(2-aminopropanoylamino)acetyl]amino]-13,25,28-tribenzyl-10,16-bis(1-hydroxyethyl)-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid
Alanyl-N-[19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-4-carboxy-10,16-bis(1-hydroxyethyl)-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2 -dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontan-37-yl]glycinamid [German] [ACD/IUPAC Name]
Alanyl-N-[19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-13,25,28-tribenzyl-4-carboxy-10,16-bis(1-hydroxyethyl)-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2 -dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontan-37-yl]glycinamide [ACD/IUPAC Name]
Alanyl-N-[19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoéthyl)-13,25,28-tribenzyl-4-carboxy-10,16-bis(1-hydroxyéthyl)-7-(hydroxyméthyl)-22-(1H-indol-3-ylméthyl)-6,9,12,15,18,21,24,27,30,33,36-undécaoxo-1,2 -dithia-5,8,11,14,17,20,23,26,29,32,35-undécaazacyclooctatriacontan-37-yl]glycinamide [French] [ACD/IUPAC Name]
Glycinamide, alanyl-N-[19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-4-carboxy-10,16-bis(1-hydroxyethyl)-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-13,25,28- tris(phenylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacont-37-yl]- [ACD/Index Name]
19,34-bis(4-aminobutyl)-37-[2-(2-aminopropanamido)acetamido]-13,25,28-tribenzyl-31-(carbamoylmethyl)-10,16-bis(1-hydroxyethyl)-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36
19,34-bis(4-aminobutyl)-37-[2-(2-aminopropanamido)acetamido]-13,25,28-tribenzyl-31-(carbamoylmethyl)-10,16-bis(1-hydroxyethyl)-7-(hydroxymethyl)-22-[(1H-indol-3-yl)methyl]-6,9,12,15,18,21,24,27,30,33,
22-((1H-indol-3-yl)methyl)-31-(2-amino-2-oxoethyl)-19,34-bis(4-aminobutyl)-37-(2-(2-aminopropanamido)acetamido)-13,25,28-tribenzyl-10,16-bis(1-hydroxyethyl)-7-(hydroxymethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontane-4-carboxylic acid
36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontane-4-carboxylic acid
51110-01-1 [RN]
More...

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

85480_FLUKA [DBID]
S0885_SIGMA [DBID]
S1763_SIGMA [DBID]
S4508_SIGMA [DBID]
S9129_SIGMA [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1970.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 342.0±3.0 kJ/mol
Flash Point: 1145.7±34.3 °C
Index of Refraction: 1.670
Molar Refractivity: 427.4±0.4 cm3
#H bond acceptors: 37
#H bond donors: 26
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 3
ACD/LogP: -4.25
ACD/LogD (pH 5.5): -9.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 664 Å2
Polarizability: 169.4±0.5 10-24cm3
Surface Tension: 84.8±5.0 dyne/cm
Molar Volume: 1144.2±5.0 cm3

Click to predict properties on the Chemicalize site


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