CAS No.26305-03-3,L-Alaninamide, N-(3-methyl-1-oxobutyl)-L-valyl-L-valyl-(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl-N-[(1S)-1-[(1S)-2-carboxy-1-hydroxyethyl]-3-methylbutyl]- Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	26305-03-3
Name:	L-Alaninamide, N-(3-methyl-1-oxobutyl)-L-valyl-L-valyl-(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl-N-[(1S)-1-[(1S)-2-carboxy-1-hydroxyethyl]-3-methylbutyl]-
Article Data:	2

Formula:	C₃₄H₆₃N₅O₉
Molecular Weight:	685.902
Synonyms:	Pepstatin A: synthetic;L-Valinamide,N-(3-methyl-1-oxobutyl)-L-valyl-N-[4-[[2-[[1-(2-carboxy-1-hydroxyethyl)-3-methylbutyl]amino]-1-methyl-2-oxoethyl]amino]-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl]-,[1S-[1R,2R,4[R[R(R*)]]]]-;Ahpatinin C;Heptanoic acid, N-(3-methyl-1-oxobutyl)-L-valyl-L-valyl-(3S,4S)-3-hydroxy-6-methyl-4-aminoheptanoyl-L-alanyl-(3S,4S)-3-hydroxy-6-methyl-4-amino-;Isovaleryl-L-valyl-L-valyl-4-amino-3-hydroxy-6-methylheptanoyl-L-alanyl-4-amino-3-hydroxy-6-methylheptanoicacid;N-(3-Methyl-1-oxobutyl)-L-valyl-L-valyl-(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl-L-alanyl-(3S,4S)-4-amino-3-hydroxy-6-methylheptanoicacid;N-Isovaleryl-L-valyl-L-valyl-3-hydroxy-6-methyl-g-aminoheptanoyl-L-alanyl-3-hydroxy-6-methyl-g-aminoheptanoic acid;NSC 272671;Pepsin inhibitor S 735A;Pepstatin;Pepstatin A;Procidin S 735A;
EINECS:	247-600-0
Density:	1.118 g/cm³
Melting Point:	233 °C (dec.)(lit.)
Boiling Point:	997.57 °C at 760 mmHg
Flash Point:	557.111 °C
Solubility:	insoluble in water, chloroform, ether, and benzene, however it can be dissolved in methanol, ethanol and DMSO with acetic acid
Appearance:	solid
Safety:	22-24/25
PSA:	223.26000
LogP:	3.42170

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Specification

The Pepstatin A, with the CAS registry number 30827-99-7, is also known as Heptanoic acid, N-(3-methyl-1-oxobutyl)-L-valyl-L-valyl-(3S,4S)-3-hydroxy-6-methyl-4-aminoheptanoyl-L-alanyl-(3S,4S)-3-hydroxy-6-methyl-4-amino-. It belongs to the product categories of Antibiotics; Pepetides; Protease Inhibitors. Its EINECS number is 247-600-0. This chemical's molecular formula is C₃₄H₆₃N₅O₉ and molecular weight is 685.89. What's more, its systematic name is N-(3-Methylbutanoyl)-L-valyl-N-[(3S,4S)-1-{[(2S)-1-{[(2S,3S)-1-carboxy-2-hydroxy-5-methyl-3-hexanyl]amino}-1-oxo-2-propanyl]amino}-3-hydroxy-6-methyl-1-oxo-4-heptanyl]-L-valinamide. Its classification codes are: (1)Anti-Infective Agents; (2)Antimalarials; (3)Antiparasitic Agents; (4)Antiprotozoal Agents; (5)Drug / Therapeutic Agent; (6)Enzyme Inhibitors; (7)Enzyme inhibitor [pepsin]; (8)Natural Product; (9)Protease inhibitors. The chemical is stable at common pressure and temperature, and it should be sealed and stored at the temperature of 2 - 8 °C. Moreover, it should be protected from oxides. It is a potent inhibitor of aspartyl proteases. You should not breathe dust. When using it, you must avoid contact with skin and eyes.

Physical properties of Pepstatin A are: (1)ACD/LogP: 2.708; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 1.36; (4)ACD/LogD (pH 7.4): -0.41; (5)ACD/BCF (pH 5.5): 3.04; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 32.02; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 14; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 24; (12)Polar Surface Area: 223.26 Å²; (13)Index of Refraction: 1.504; (14)Molar Refractivity: 181.827 cm³; (15)Molar Volume: 613.601 cm³; (16)Polarizability: 72.082×10^-24cm³; (17)Surface Tension: 43.3 dyne/cm; (18)Density: 1.118 g/cm³; (19)Flash Point: 557.111 °C; (20)Enthalpy of Vaporization: 164.888 kJ/mol; (21)Boiling Point: 997.57 °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(N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@H]([C@@H](O)CC(=O)O)CC(C)C)C)C(C)C)C(C)C)CC(C)C
(2)Std. InChI: InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1
(3)Std. InChIKey: FAXGPCHRFPCXOO-LXTPJMTPSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
dog	LD50	intraperitoneal	450mg/kg (450mg/kg)	Journal of Antibiotics. Vol. 23, Pg. 259, 1970.
dog	LD50	oral	> 2gm/kg (2000mg/kg)	Journal of Antibiotics. Vol. 23, Pg. 259, 1970.
mouse	LD50	intraperitoneal	1090mg/kg (1090mg/kg)	Journal of Antibiotics. Vol. 23, Pg. 259, 1970.
mouse	LD50	oral	> 2gm/kg (2000mg/kg)	Proceedings of the International Symposium of the Princess Takamatsu Cancer Research Fund. Vol. 6, Pg. 57, 1976.
rabbit	LD50	intraperitoneal	820mg/kg (820mg/kg)	Journal of Antibiotics. Vol. 23, Pg. 259, 1970.
rabbit	LD50	oral	> 2gm/kg (2000mg/kg)	Journal of Antibiotics. Vol. 23, Pg. 259, 1970.
rat	LD50	intraperitoneal	875mg/kg (875mg/kg)	Journal of Antibiotics. Vol. 23, Pg. 259, 1970.
rat	LD50	oral	> 2gm/kg (2000mg/kg)	Proceedings of the International Symposium of the Princess Takamatsu Cancer Research Fund. Vol. 6, Pg. 57, 1976.