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173399-03-6

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Basic Information
CAS No.: 173399-03-6
Name: (2S,4S,5S,7S)-7-(3-(3-Methoxypropoxy)-4-methoxybenzyl)-5-amino-N-(2-carbamoyl-2-methylpropyl)-4-hydroxy-2-isopropyl-8-methylnonanamide hydrochloride
Article Data: 3
Molecular Structure:
Molecular Structure of 173399-03-6 ((2S,4S,5S,7S)-7-(3-(3-Methoxypropoxy)-4-methoxybenzyl)-5-amino-N-(2-carbamoyl-2-methylpropyl)-4-hydroxy-2-isopropyl-8-methylnonanamide hydrochloride)
Formula: C30H53 N3 O6 . Cl H
Molecular Weight: 588.228
Synonyms: Benzeneoctanamide,d-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-g-hydroxy-4-methoxy-3-(3-methoxypropoxy)-a,z-bis(1-methylethyl)-, monohydrochloride, (aS,gS,dS,zS)- (9CI); Benzeneoctanamide, d-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-g-hydroxy-4-methoxy-3-(3-methoxypropoxy)-a,z-bis(1-methylethyl)-, monohydrochloride, [aS-(aR*,gR*,dR*,zR*)]-
Melting Point: 76-78°C
PSA: 146.13000
LogP: 5.88700
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Chemistry

Molecular Structure of (2S,4S,5S,7S)-7-(3-(3-Methoxypropoxy)-4-methoxybenzyl)-5-amino-N-(2-carbamoyl-2-methylpropyl)-4-hydroxy-2-isopropyl-8-methylnonanamide hydrochloride (CAS No.173399-03-6):
 
Molecular Formula: C30H54ClN3O6  
Molecular Weight: 588.2193
CAS No: 173399-03-6
H bond acceptors: 9
H bond donors: 6
Freely Rotating Bonds: 21
Polar Surface Area: 146.13 Å2
Flash Point: 417.1 °C
Enthalpy of Vaporization: 117.02 kJ/mol
Boiling Point: 766 °C at 760 mmHg
Vapour Pressure: 1.12E-24 mmHg at 25°C
InChI: InChI=1/C30H53N3O6.ClH/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36;/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35);1H/t22-,23-,24-,25-;/m0./s1
InChIKey: BSJUIBZAXCXFMZ-NATPOTRJBU
Std. InChI: InChI=1S/C30H53N3O6.ClH/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36;/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35);1H/t22-,23-,24-,25-;/m0./s1
Std. InChIKey: BSJUIBZAXCXFMZ-NATPOTRJSA-N

Specification

   (2S,4S,5S,7S)-7-(3-(3-Methoxypropoxy)-4-methoxybenzyl)-5-amino-N-(2-carbamoyl-2-methylpropyl)-4-hydroxy-2-isopropyl-8-methylnonanamide hydrochloride (CAS No.173399-03-6), its synonyms are (2S,4S,5S,7S)-5-Amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methylnonanamide hydrochloride (1:1) ; Benzeneoctanamide, delta-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-gamma-hydroxy-4-methoxy-3-(3-methoxypropoxy)-alpha,zeta-bis(1-methylethyl)-, (alphaS,gammaS,deltaS,zetaS)-, hydrochloride (1:1) .