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ChemSpider 2D Image | N-({(4S)-2''''-[(1S,2S)-1-{[N-({2'-[2-(2-{2-[(1S)-4-Carbamimidamido-1-(dimethylamino)butyl]-1,3-thiazol-4-yl}-5-methyl-1,3-oxazol-4-yl)-1,3-thiazol-4-yl]-5,5'-dimethyl-2,4'-bi-1,3-oxazol-4-yl}carbonyl )-D-alloisoleucyl]amino}-2-methylbutyl]-5-methyl-4,5-dihydro-2,4':2',4'':2'',4''':2''',4''''-quinque-1,3-oxazol-4-yl}carbonyl)-L-phenylalanine | C63H69N17O13S2

N-({(4S)-2''''-[(1S,2S)-1-{[N-({2'-[2-(2-{2-[(1S)-4-Carbamimidamido-1-(dimethylamino)butyl]-1,3-thiazol-4-yl}-5-methyl-1,3-oxazol-4-yl)-1,3-thiazol-4-yl]-5,5'-dimethyl-2,4'-bi-1,3-oxazol-4-yl}carbonyl )-D-alloisoleucyl]amino}-2-methylbutyl]-5-methyl-4,5-dihydro-2,4':2',4'':2'',4''':2''',4''''-quinque-1,3-oxazol-4-yl}carbonyl)-L-phenylalanine

  • Molecular FormulaC63H69N17O13S2
  • Average mass1336.458 Da
  • Monoisotopic mass1335.470215 Da
  • ChemSpider ID28419936

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

Date of deprecation: 10:53, Dec 22, 2016
Reason for deprecation: Deprecate record: missing stereochemistry - no longer has any supporting datasources

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  • Chemically impossible structures (eg. incorrect valence atoms)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

L-Phenylalanine, N-[[(4S)-2''''-[(1S,2S)-1-[[(2R,3S)-2-[[[2'-[2-[2-[2-[(1S)-4-[(aminoiminomethyl)amino]-1-(dimethylamino)butyl]-4-thiazolyl]-5-methyl-4-oxazolyl]-4-thiazolyl]-5,5'-dimethyl[2,4'-bioxaz ol]-4-yl]carbonyl]amino]-3-methyl-1-oxopentyl]amino]-2-methylbutyl]-4,5-dihydro-5-methyl[2,4':2',4'':2'',4''':2''',4''''-quinqueoxazol]-4-yl]carbonyl]- [ACD/Index Name]
L-Phenylalanine, N-[[(4S)-2''''-[(1S,2S)-1-[[(3S)-2-[[[2'-[2-[2-[2-[(1S)-4-[(diaminomethylene)amino]-1-(dimethylamino)butyl]-4-thiazolyl]-5-methyl-4-oxazolyl]-4-thiazolyl]-5,5'-dimethyl[2,4'-bioxazol] -4-yl]carbonyl]amino]-3-methyl-1-oxopentyl]amino]-2-methylbutyl]-4,5-dihydro-5-methyl[2,4':2',4'':2'',4''':2''',4''''-quinqueoxazol]-4-yl]carbonyl]- [ACD/Index Name]
N-({(4S)-2''''-[(1S,2S)-1-{[N-({2'-[2-(2-{2-[(1S)-4-[(Diaminomethylen)amino]-1-(dimethylamino)butyl]-1,3-thiazol-4-yl}-5-methyl-1,3-oxazol-4-yl)-1,3-thiazol-4-yl]-5,5'-dimethyl-2,4'-bi-1,3-oxazol-4-yl }carbonyl)isoleucyl]amino}-2-methylbutyl]-5-methyl-4,5-dihydro-2,4':2',4'':2'',4''':2''',4''''-quinque-1,3-oxazol-4-yl}carbonyl)-L-phenylalanin [German] [ACD/IUPAC Name]
N-({(4S)-2''''-[(1S,2S)-1-{[N-({2'-[2-(2-{2-[(1S)-4-[(Diaminomethylene)amino]-1-(dimethylamino)butyl]-1,3-thiazol-4-yl}-5-methyl-1,3-oxazol-4-yl)-1,3-thiazol-4-yl]-5,5'-dimethyl-2,4'-bi-1,3-oxazol-4-y l}carbonyl)isoleucyl]amino}-2-methylbutyl]-5-methyl-4,5-dihydro-2,4':2',4'':2'',4''':2''',4''''-quinque-1,3-oxazol-4-yl}carbonyl)-L-phenylalanine [ACD/IUPAC Name]
N-({(4S)-2''''-[(1S,2S)-1-{[N-({2'-[2-(2-{2-[(1S)-4-[(Diaminométhylène)amino]-1-(diméthylamino)butyl]-1,3-thiazol-4-yl}-5-méthyl-1,3-oxazol-4-yl)-1,3-thiazol-4-yl]-5,5'-diméthyl-2,4'-bi-1,3-oxazol-4-y l}carbonyl)isoleucyl]amino}-2-méthylbutyl]-5-méthyl-4,5-dihydro-2,4':2',4'':2'',4''':2''',4''''-quinque-1,3-oxazol-4-yl}carbonyl)-L-phénylalanine [French] [ACD/IUPAC Name]
N-({(4S)-2''''-[(1S,2S)-1-{[N-({2'-[2-(2-{2-[(1S)-4-Carbamimidamido-1-(dimethylamino)butyl]-1,3-thiazol-4-yl}-5-methyl-1,3-oxazol-4-yl)-1,3-thiazol-4-yl]-5,5'-dimethyl-2,4'-bi-1,3-oxazol-4-yl}carbonyl )-D-alloisoleucyl]amino}-2-methylbutyl]-5-methyl-4,5-dihydro-2,4':2',4'':2'',4''':2''',4''''-quinque-1,3-oxazol-4-yl}carbonyl)-L-phenylalanin [German] [ACD/IUPAC Name]
N-({(4S)-2''''-[(1S,2S)-1-{[N-({2'-[2-(2-{2-[(1S)-4-Carbamimidamido-1-(dimethylamino)butyl]-1,3-thiazol-4-yl}-5-methyl-1,3-oxazol-4-yl)-1,3-thiazol-4-yl]-5,5'-dimethyl-2,4'-bi-1,3-oxazol-4-yl}carbonyl )-D-alloisoleucyl]amino}-2-methylbutyl]-5-methyl-4,5-dihydro-2,4':2',4'':2'',4''':2''',4''''-quinque-1,3-oxazol-4-yl}carbonyl)-L-phenylalanine [ACD/IUPAC Name]
N-({(4S)-2''''-[(1S,2S)-1-{[N-({2'-[2-(2-{2-[(1S)-4-Carbamimidamido-1-(diméthylamino)butyl]-1,3-thiazol-4-yl}-5-méthyl-1,3-oxazol-4-yl)-1,3-thiazol-4-yl]-5,5'-diméthyl-2,4'-bi-1,3-oxazol-4-yl}carbonyl )-D-alloisoleucyl]amino}-2-méthylbutyl]-5-méthyl-4,5-dihydro-2,4':2',4'':2'',4''':2''',4''''-quinque-1,3-oxazol-4-yl}carbonyl)-L-phénylalanine [French] [ACD/IUPAC Name]

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: 344.6±0.5 cm3
#H bond acceptors: 30
#H bond donors: 8
#Freely Rotating Bonds: 29
#Rule of 5 Violations: 4
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 1.07
ACD/KOC (pH 5.5): 4.00
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 6.27
ACD/KOC (pH 7.4): 23.49
Polar Surface Area: 476 Å2
Polarizability: 136.6±0.5 10-24cm3
Surface Tension: 63.4±7.0 dyne/cm
Molar Volume: 855.8±7.0 cm3

Click to predict properties on the Chemicalize site


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