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Search term: 78442722 (Found by CSID)
ChemSpider 2D Image | (2S,4R)-4-{[(2-{(3S)-3-[(Hydroxymethyl)(N-{[(2R)-1-methyl-2-piperidinyl]carbonyl}-L-isoleucyl)amino]-4-methyl-2-oxopentyl}-1,3-thiazol-4-yl)carbonyl]amino}-2-methyl-5-phenylpentanoic acid | C36H53N5O7S

(2S,4R)-4-{[(2-{(3S)-3-[(Hydroxymethyl)(N-{[(2R)-1-methyl-2-piperidinyl]carbonyl}-L-isoleucyl)amino]-4-methyl-2-oxopentyl}-1,3-thiazol-4-yl)carbonyl]amino}-2-methyl-5-phenylpentanoic acid

  • Molecular FormulaC36H53N5O7S
  • Average mass699.900 Da
  • Monoisotopic mass699.366577 Da
  • ChemSpider ID78442722

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S,4R)-4-{[(2-{(3S)-3-[(Hydroxymethyl)(N-{[(2R)-1-methyl-2-piperidinyl]carbonyl}-L-isoleucyl)amino]-4-methyl-2-oxopentyl}-1,3-thiazol-4-yl)carbonyl]amino}-2-methyl-5-phenylpentanoic acid [ACD/IUPAC Name]
(2S,4R)-4-{[(2-{(3S)-3-[(Hydroxymethyl)(N-{[(2R)-1-methyl-2-piperidinyl]carbonyl}-L-isoleucyl)amino]-4-methyl-2-oxopentyl}-1,3-thiazol-4-yl)carbonyl]amino}-2-methyl-5-phenylpentansäure [German] [ACD/IUPAC Name]
Acide (2S,4R)-4-{[(2-{(3S)-3-[(hydroxyméthyl)(N-{[(2R)-1-méthyl-2-pipéridinyl]carbonyl}-L-isoleucyl)amino]-4-méthyl-2-oxopentyl}-1,3-thiazol-4-yl)carbonyl]amino}-2-méthyl-5-phénylpentanoïque [French] [ACD/IUPAC Name]
Benzenepentanoic acid, γ-[[[2-[(3S)-3-[(hydroxymethyl)[(2S,3S)-3-methyl-2-[[[(2R)-1-methyl-2-piperidinyl]carbonyl]amino]-1-oxopentyl]amino]-4-methyl-2-oxopentyl]-4-thiazolyl]carbonyl]amino]-α- methyl-, (αS,γR)- [ACD/Index Name]
N-hydroxymethyl12-keto pretubulysin D

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

Density: 1.2±0.1 g/cm3
Boiling Point: 925.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.1±3.0 kJ/mol
Flash Point: 513.8±34.3 °C
Index of Refraction: 1.566
Molar Refractivity: 188.6±0.3 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 4.43
ACD/LogD (pH 5.5): -0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.41
ACD/LogD (pH 7.4): -0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.36
Polar Surface Area: 197 Å2
Polarizability: 74.8±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 578.5±3.0 cm3

Click to predict properties on the Chemicalize site


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