General Information of the Compound
| Compound ID |
CP0870987
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| Compound Name |
(S)-6-amino-2-((2S,5S,11S,14S,23S)-23-amino-14-benzyl-2-(3-guanidinopropyl)-11-((R)-1-hydroxyethyl)-5-methyl-4,7,10,13,16,19-hexaoxo-24-phenyl-21-thia-3,6,9,12,15,18-hexaazatetracosanamido)-N-((S)-1-((S)-1-((S)-1-((S)-1,6-diamino-1-oxohexan-2-ylamino)-5-guanidino-1-oxopentan-2-ylamino)-1-oxopropan-2-ylamino)-3-hydroxy-1-oxopropan-2-yl)hexanamide
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| Structure |
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| Formula |
C61H101N21O14S
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| Molecular Weight |
1384.679
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| Canonical SMILES |
C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CSC[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C61H101N21O14S/c1-35(74-47(85)31-73-59(96)50(37(3)84)82-57(94)45(29-39-18-8-5-9-19-39)76-48(86)30-72-49(87)34-97-33-40(64)28-38-16-6-4-7-17-38)52(89)78-44(23-15-27-71-61(68)69)55(92)80-42(21-11-13-25-63)56(93)81-46(32-83)58(95)75-36(2)53(90)79-43(22-14-26-70-60(66)67)54(91)77-41(51(65)88)20-10-12-24-62/h4-9,16-19,35-37,40-46,50,83-84H,10-15,20-34,62-64H2,1-3H3,(H2,65,88)(H,72,87)(H,73,96)(H,74,85)(H,75,95)(H,76,86)(H,77,91)(H,78,89)(H,79,90)(H,80,92)(H,81,93)(H,82,94)(H4,66,67,70)(H4,68,69,71)/t35-,36-,37+,40-,41-,42-,43-,44-,45-,46-,50-/m0/s1
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| InChIKey |
XXPIRXALAXPORH-YILJZHMHSA-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