General Information of the Compound
| Compound ID |
CP0447897
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| Compound Name |
(1R,4S,7S,10S,13S,16S,19R,22S,25R,32R)-16-(4-aminobutyl)-25-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-10-(2-amino-2-oxoethyl)-7-benzyl-13-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-4-(2-methylpropyl)-3,6,9,12,15,18,21,24,30-nonaoxo-27,28,34,35-tetrathia-2,5,8,11,14,17,20,23,31-nonazabicyclo[17.10.7]hexatriacontane-32-carboxamide
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| Structure |
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| Formula |
C49H79N17O14S4
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| Molecular Weight |
1258.544
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N2)NC1=O)C(N)=O
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| InChI |
InChI=1S/C49H79N17O14S4/c1-24(2)15-29-42(74)65-36-23-84-83-21-34(64-39(71)26(51)18-67)47(79)62-32(19-68)45(77)66-35(22-82-81-20-33(38(53)70)63-48(36)80)46(78)58-27(11-6-7-13-50)40(72)57-28(12-8-14-56-49(54)55)41(73)61-31(17-37(52)69)44(76)60-30(43(75)59-29)16-25-9-4-3-5-10-25/h3-5,9-10,24,26-36,67-68H,6-8,11-23,50-51H2,1-2H3,(H2,52,69)(H2,53,70)(H,57,72)(H,58,78)(H,59,75)(H,60,76)(H,61,73)(H,62,79)(H,63,80)(H,64,71)(H,65,74)(H,66,77)(H4,54,55,56)/t26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m0/s1
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| InChIKey |
PDMPPIBDWKKOGJ-SJPCSGTBSA-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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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound