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Name |
L-Valinamide,N2-[[(1-carboxy-2-phenylethyl)amino]carbonyl]-L-arginyl-N-[4-[(aminoiminomethyl)amino]-1-formylbutyl]- |
EINECS | 253-631-0 |
CAS No. | 37691-11-5 | Density | 1.38 g/cm3 |
PSA | N/A | LogP | N/A |
Solubility | N/A | Melting Point |
N/A |
Formula | C27H44N10O6 | Boiling Point | N/A |
Molecular Weight | 604.7 | Flash Point | N/A |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Antipain;L-Valinamide, N2-(((1-carboxy-2-phenylethyl)amino)carbonyl)-L-arginyl-N-(4-((aminoiminomethyl)amino)-1-formylbutyl)-;Leupeptin;Phe-CO-Arg-Val-L-Arg-H;N2-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-N5-(diaminomethylidene)-L-ornithyl-N-{(2S)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl}-L-valinamide; |
The L-Valinamide,N2-[[(1-carboxy-2-phenylethyl)amino]carbonyl]-L-arginyl-N-[4-[(aminoiminomethyl)amino]-1-formylbutyl]-, with the CAS registry number 37691-11-5, is also known as L-Valinamide, N2-(((1-carboxy-2-phenylethyl)amino)carbonyl)-L-arginyl-N-(4-((aminoiminomethyl)amino)-1-formylbutyl)-. It belongs to the product category of Antibiotics. Its EINECS number is 253-631-0. This chemical's molecular formula is C27H44N10O6 and molecular weight is 604.70. What's more, its systematic name is N2-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-N5-(diaminomethylidene)-L-ornithyl-N-{(2S)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl}-L-valinamide. Its classification codes are: (1)Enzyme Inhibitors; (2)Mutation data; (3)Protease inhibitors; (4)Reproductive Effect. Its storage temperature is -20 °C.
Physical properties of L-Valinamide,N2-[[(1-carboxy-2-phenylethyl)amino]carbonyl]-L-arginyl-N-[4-[(aminoiminomethyl)amino]-1-formylbutyl]- are: (1)ACD/LogP: 0.29; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -3.19; (4)ACD/LogD (pH 7.4): -3.21; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 16; (10)#H bond donors: 13; (11)#Freely Rotating Bonds: 19; (12)Polar Surface Area: 145.22 Å2; (13)Index of Refraction: 1.631; (14)Molar Refractivity: 155.16 cm3; (15)Molar Volume: 435 cm3; (16)Polarizability: 61.51×10-24 cm3; (17)Surface Tension: 59.4 dyne/cm; (18)Density: 1.38 g/cm3.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)Cc1ccccc1)CCC/N=C(\N)N)C(C)C)CCC/N=C(\N)N
(2)InChI: InChI=1/C27H44N10O6/c1-16(2)21(23(40)34-18(15-38)10-6-12-32-25(28)29)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-21H,6-7,10-14H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H4,28,29,32)(H4,30,31,33)(H2,35,36,43)/t18-,19-,20-,21-/m0/s1
(3)InChIKey: SDNYTAYICBFYFH-TUFLPTIABE
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 187mg/kg (187mg/kg) | Proceedings of the International Symposium of the Princess Takamatsu Cancer Research Fund. Vol. 6, Pg. 57, 1976. | |
mouse | LD50 | oral | > 500mg/kg (500mg/kg) | Proceedings of the International Symposium of the Princess Takamatsu Cancer Research Fund. Vol. 6, Pg. 57, 1976. | |
mouse | LD50 | subcutaneous | > 500mg/kg (500mg/kg) | Proceedings of the International Symposium of the Princess Takamatsu Cancer Research Fund. Vol. 6, Pg. 57, 1976 |