InChI=1S/C55H79N17O16S2/c1-27(2)44(59)53(87)69-36(23-43(77)78)50(84)70-37-25-89-90-26-38(54(88)72-19-7-11-39(72)52(86)65-31(10-6-18-62-55(60)61)45(79)63-24-42(58)76)71-49(83)35(22-41(57)75)68-46(80)32(16-17-40(56)74)64-47(81)33(20-28-8-4-3-5-9-28)66-48(82)34(67-51(37)85)21-29-12-14-30(73)15-13-29/h3-5,8-9,12-15,27,31-39,44,73H,6-7,10-11,16-26,59H2,1-2H3,(H2,56,74)(H2,57,75)(H2,58,76)(H,63,79)(H,64,81)(H,65,86)(H,66,82)(H,67,85)(H,68,80)(H,69,87)(H,70,84)(H,71,83)(H,77,78)(H4,60,61,62)/t31-,32-,33-,34-,35-,36-,37-,38-,39-,44-/m0/s1

【InChIKey】

InChIKey=VENNWKYCUPKLJJ-YRUGJKAHSA-N

【SMILES】

CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)Cc2ccc(cc2)O)Cc3ccccc3)CCC(=O)N)CC(=O)N)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N)N

【MOL File】

VAL-ASP-(ARG8)-VASOP….mol

2Chemical and Physical Properties

【Computed Properties】

H bond donor:18

H bond acceptor:33

XLogP3:-14.0

Bulk/Fine:F

3Material Safety Data Sheet(MSDS)

4CML File

VAL-ASP-(ARG8)-VASOPRESSIN.cml

Quick Release

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100930-18-5 VAL-ASP-(ARG8)-VASOPRESSIN

1Identification

【Name】

【CAS】

【MDL】

【English Synonyms】

【Formula】

【MolWeight】

【Inchi】