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112163-33-4

Basic Information
CAS No.: 112163-33-4
Name: Butanediamide, N1-[5-[[3-[[4-[(3-aminopropyl)amino]butyl]amino]-1-oxopropyl]amino]pentyl]-2-[2-[(2,4-dihydroxyphenyl)acetyl]amino]-, (2S)-
Molecular Structure:
Molecular Structure of 112163-33-4 (Butanediamide, N1-[5-[[3-[[4-[(3-aminopropyl)amino]butyl]amino]-1-oxopropyl]amino]pentyl]-2-[2-[(2,4-dihydroxyphenyl)acetyl]amino]-, (2S)-)
Formula: C27H47N7O6
Molecular Weight: 565.71
Synonyms: Butanediamide,N1-[5-[[3-[[4-[(3-aminopropyl)amino]butyl]amino]-1-oxopropyl]amino]pentyl]-2-[[(2,4-dihydroxyphenyl)acetyl]amino]-,(2S)- (9CI);Butanediamide,N1-[5-[[3-[[4-[(3-aminopropyl)amino]butyl]amino]-1-oxopropyl]amino]pentyl]-2-[[(2,4-dihydroxyphenyl)acetyl]amino]-,(S)-;JSTX 3;Jorotoxin 3;Neurotoxin 3 (Nephila clavata);
EINECS:
Density: 1.196 g/cm3
Melting Point:
Boiling Point: 979.883 °C at 760 mmHg
Flash Point: 546.414 °C
Solubility:
Appearance:
Hazard Symbols:
Risk Codes:
Safety: 22
Transport Information:
PSA: 220.93000
LogP: 2.45660
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Specification

The Joro spider toxin 3, with the CAS registry number 112163-33-4, is also known as Butanediamide, N1-[5-[[3-[[4-[(3-aminopropyl)amino]butyl]amino]-1-oxopropyl]amino]pentyl]-2-[[(2,4-dihydroxyphenyl)acetyl]amino]-, (S)-. It belongs to the product category of Glutamate receptor. This chemical's molecular formula is C27H47N7O6 and molecular weight is 565.71. What's more, its systematic name is N1-{5-[(N-{4-[(3-Aminopropyl)amino]butyl}-β-alanyl)amino]pentyl}-N2-[(2,4-dihydroxyphenyl)acetyl]-L-aspartamide. You should not breathe dust. This chemical is a toxin which was originally extracted from the spider Nephila clavata venom. The compound has demonstrated the ability to selectively block postsynaptic glutamate potentials, AMPA glutamate receptors, and to antagonise the effect of NMDA receptors in the CNS of vertebrates. However, it does not affect aspartate-induced neural depolarization, resting membrane potential, nerve terminal spontaneous signalling, or inhibitory postsynaptic potentials.

Physical properties of Joro spider toxin 3 are: (1)ACD/LogP: -1.164; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -6.26; (4)ACD/LogD (pH 7.4): -6.11; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 13; (10)#H bond donors: 11; (11)#Freely Rotating Bonds: 26; (12)Polar Surface Area: 220.93 Å2; (13)Index of Refraction: 1.559; (14)Molar Refractivity: 152.712 cm3; (15)Molar Volume: 473.029 cm3; (16)Polarizability: 60.54×10-24cm3; (17)Surface Tension: 54.5 dyne/cm; (18)Density: 1.196 g/cm3; (19)Flash Point: 546.414 °C; (20)Enthalpy of Vaporization: 147.714 kJ/mol; (21)Boiling Point: 979.883 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NCCCCCNC(=O)[C@@H](NC(=O)Cc1ccc(O)cc1O)CC(=O)N)CCNCCCCNCCCN
(2)Std. InChI: InChI=1S/C27H47N7O6/c28-10-6-13-30-11-4-5-12-31-16-9-25(38)32-14-2-1-3-15-33-27(40)22(19-24(29)37)34-26(39)17-20-7-8-21(35)18-23(20)36/h7-8,18,22,30-31,35-36H,1-6,9-17,19,28H2,(H2,29,37)(H,32,38)(H,33,40)(H,34,39)/t22-/m0/s1
(3)Std. InChIKey: SJLRBGDPTALRDM-QFIPXVFZSA-N