General Information of the Compound
| Compound ID |
CP0467418
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| Compound Name |
(3S,6R,9S,12R,15S,20S,23S,26S,29S,32R)-6-(4-aminobutyl)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-naphthalen-2-ylacetyl]amino]-3,23,26-tris[3-(carbamoylamino)propyl]-9-[3-(diaminomethylideneamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carboxamide
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| Structure |
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| Formula |
C89H138N34O19S2
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| Molecular Weight |
2052.436
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| Canonical SMILES |
NCCCC[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCNC(N)=O)NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)c1ccc2ccccc2c1
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| InChI |
InChI=1S/C89H138N34O19S2/c90-34-4-3-16-57-73(130)117-62(22-11-41-110-89(103)142)82(139)123-42-12-23-67(123)80(137)119-64(44-49-26-32-54(125)33-27-49)77(134)116-59(20-9-39-108-87(101)140)72(129)114-60(21-10-40-109-88(102)141)74(131)120-65(78(135)111-56(69(92)126)17-6-36-105-84(95)96)46-143-144-47-66(79(136)118-63(43-48-24-30-53(124)31-25-48)76(133)115-58(71(128)113-57)18-7-37-106-85(97)98)121-81(138)68(52-29-28-50-13-1-2-14-51(50)45-52)122-75(132)61(19-8-38-107-86(99)100)112-70(127)55(91)15-5-35-104-83(93)94/h1-2,13-14,24-33,45,55-68,124-125H,3-12,15-23,34-44,46-47,90-91H2,(H2,92,126)(H,111,135)(H,112,127)(H,113,128)(H,114,129)(H,115,133)(H,116,134)(H,117,130)(H,118,136)(H,119,137)(H,120,131)(H,121,138)(H,122,132)(H4,93,94,104)(H4,95,96,105)(H4,97,98,106)(H4,99,100,107)(H3,101,108,140)(H3,102,109,141)(H3,103,110,142)/t55-,56-,57+,58-,59-,60-,61-,62-,63+,64-,65+,66+,67+,68-/m0/s1
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| InChIKey |
JBMWIJDWOSTPEN-ACFTWUOWSA-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