General Information of the Compound
| Compound ID |
CP0123950
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| Compound Name |
(4S,15R,18S,21S,24S)-5-((S)-2-Acetylamino-hexanoylamino)-22-benzyl-19-(3-guanidino-propyl)-16-(1H-indol-3-ylmethyl)-4,7,15,18,21,24-hexaoxo-tetracosahydro-3a,8,14,17,20,23-hexaaza-cyclopentacyclotricosene-13-carboxylic acid amide
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| Structure |
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| Formula |
C49H69N13O9
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| Molecular Weight |
984.173
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| Canonical SMILES |
CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O)C(N)=O
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| InChI |
InChI=1S/C49H69N13O9/c1-3-4-17-35(56-29(2)63)43(66)61-39-27-41(64)53-22-11-10-19-34(42(50)65)57-46(69)38(26-31-28-55-33-18-9-8-16-32(31)33)59-44(67)36(20-12-23-54-49(51)52)58-45(68)37(25-30-14-6-5-7-15-30)60-47(70)40-21-13-24-62(40)48(39)71/h5-9,14-16,18,28,34-40,55H,3-4,10-13,17,19-27H2,1-2H3,(H2,50,65)(H,53,64)(H,56,63)(H,57,69)(H,58,68)(H,59,67)(H,60,70)(H,61,66)(H4,51,52,54)/t34-,35+,36+,37+,38-,39+,40+/m1/s1
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| InChIKey |
XTNWQOXFVSNCOT-QNWIHAEASA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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