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L-Valinamide,N2-[[(1-carboxy-2-phenylethyl)amino]carbonyl]-L-arginyl-N-[4-[(aminoiminomethyl)amino]-1-formylbutyl]-

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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 Molecular Structure of 37691-11-5 (ANTIPAIN HYDROCHLORIDE DIHYDRATE) 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;

 

L-Valinamide,N2-[[(1-carboxy-2-phenylethyl)amino]carbonyl]-L-arginyl-N-[4-[(aminoiminomethyl)amino]-1-formylbutyl]- Specification

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

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