General Information of the Compound
| Compound ID |
CP0541487
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| Compound Name |
(3S,6S,9S,12S,15S,21S)-21-((S)-2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)propanamido)-3-((S)-1-amino-3-(biphenyl-4-yl)-1-oxopropan-2-ylcarbamoyl)-12-benzyl-9,15-bis((R)-1-hydroxyethyl)-6-(hydroxymethyl)-5,8,11,14,17,20-hexaoxo-4,7,10,13,16,19-hexaazatetracosane-1,24-dioic acid
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| Structure |
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| Formula |
C55H71N13O17
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| Molecular Weight |
1186.247
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(N)=O
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| InChI |
InChI=1S/C55H71N13O17/c1-28(61-49(79)36(56)22-35-24-58-27-60-35)48(78)62-37(18-19-43(73)74)50(80)59-25-42(72)67-45(29(2)70)54(84)65-39(21-31-10-6-4-7-11-31)52(82)68-46(30(3)71)55(85)66-41(26-69)53(83)64-40(23-44(75)76)51(81)63-38(47(57)77)20-32-14-16-34(17-15-32)33-12-8-5-9-13-33/h4-17,24,27-30,36-41,45-46,69-71H,18-23,25-26,56H2,1-3H3,(H2,57,77)(H,58,60)(H,59,80)(H,61,79)(H,62,78)(H,63,81)(H,64,83)(H,65,84)(H,66,85)(H,67,72)(H,68,82)(H,73,74)(H,75,76)/t28-,29+,30+,36-,37-,38-,39-,40-,41-,45-,46-/m0/s1
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| InChIKey |
JGLWYYJKLCOSKH-FXFVARHOSA-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