InChI=1S/C51H69N13O11S2/c1-26(65)39(42(53)68)62-49(75)41-51(3,4)77-76-25-38(61-43(69)33(52)21-28-11-6-5-7-12-28)47(73)59-36(22-29-16-18-31(67)19-17-29)45(71)60-37(23-30-24-57-34-14-9-8-13-32(30)34)46(72)58-35(15-10-20-56-50(54)55)44(70)63-40(27(2)66)48(74)64-41/h5-9,11-14,16-19,24,26-27,33,35-41,57,65-67H,10,15,20-23,25,52H2,1-4H3,(H2,53,68)(H,58,72)(H,59,73)(H,60,71)(H,61,69)(H,62,75)(H,63,70)(H,64,74)(H4,54,55,56)/t26-,27-,33-,35+,36+,37-,38+,39+,40+,41-/m1/s1

【InChIKey】

InChIKey=OFMQLVRLOGHAJI-FGHAYEPSSA-N

【SMILES】

C[C@H]([C@H]1C(=O)N[C@@H](C(SSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)Cc2c[nH]c3c2cccc3)Cc4ccc(cc4)O)NC(=O)[C@@H](Cc5ccccc5)N)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)O

【MOL File】

CTAP.mol

2Chemical and Physical Properties

【Computed Properties】

H bond donor:16

H bond acceptor:24

XLogP3:-6.0

Bulk/Fine:F

3Material Safety Data Sheet(MSDS)

【WGK Germany】

4CML File

CTAP.cml

Quick Release

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103429-32-9 CTAP

1Identification

【Name】

【CAS】

【MDL】

【English Synonyms】

【Formula】

【MolWeight】

【Inchi】