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139446-71-2

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Basic Information
CAS No.: 139446-71-2
Name: RANAKININ
Molecular Structure:
Molecular Structure of 139446-71-2 (RANAKININ)
Formula: C62H95N17O15S
Molecular Weight: 1350.5876
Synonyms: RanatachykininD, 9-glycine-10-L-leucine-;Ranakinin (Rana ridibunda brain);
Density: 1.45 g/cm3
PSA: 556.37000
LogP: 3.40860
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Specification

The Ranakinin (9CI), with the CAS registry number 139446-71-2, is also known as Lys-Pro-Asn-Pro-Glu-Arg-Phe-Tyr-Gly-Leu-Met-NH2. This chemical's molecular formula is C62H95N17O15S and molecular weight is 1350.59. What's more, its IUPAC name is called (4S)-4-[[1-[(2S)-4-Amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-
[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid. The classification code is NK1 Tachykinin Receptor Antagonists.

Physical properties about Ranakinin (9CI) are: (1)ACD/LogP: -1.04; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -5.56; (4)ACD/LogD (pH 7.4): -5.12; (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: 32; (10)#H bond donors: 22; (11)#Freely Rotating Bonds: 44; (12)Polar Surface Area: 329.87 Å2; (13)Index of Refraction: 1.667; (14)Molar Refractivity: 345.03 cm3; (15)Molar Volume: 926.1 cm3; (16)Surface Tension: 65 dyne/cm; (17)Density: 1.45 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(N)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C2N(C(=O)[C@@H](NC(=O)[C@H]1N(C(=O)[C@@H](N)CCCCN)CCC1)CC(=O)N)CCC2)CCC(=O)O)CCC/N=C(\N)N)Cc3ccccc3)Cc4ccc(O) cc4)CC(C)C)CCSC
(2) InChI: InChI=1/C62H95N17O15S/c1-35(2)30-43(56(89)72-40(52(66)85)24-29-95-3)71-50(82)34-70-53(86)44(32-37-18-20-38(80)21-19-37)75-57(90)45(31-36-12-5-4-6-13-36)76-54(87)41(15-9-26-69-62(67)68)73-55(88)42(22-23-51(83)84)74-58(91)48-17-11-28-79(48)61(94)46(33-49(65)81)77-59(92)47-16-10-27-78(47)60(93)39(64)14-7-8-25-63/h4-6,12-13,18-21,35,39-48,80H,7-11,14-17,22-34,63-64H2,1-3H3,(H2,65,81)(H2,66,85)(H,70,86)(H,71,82)(H,72,89)(H,73,88)(H,74,91)(H,75,90)(H,76,87)(H,77,92)(H,83,84)(H4,67,68,69)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48?/m0/s1
(3) InChIKey: YTZYDDAKFLJJQR-MYBMXRGGBE