General Information of the Compound
| Compound ID |
CP0403614
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| Compound Name |
(3S,6R,9S,12R,15S,20S,23S,26S,29S,32R)-3,6-bis(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]-23-[3-(carbamoylamino)propyl]-9,26-bis[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 |
C89H140N34O17S2
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| Molecular Weight |
2022.454
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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](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)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/C89H140N34O17S2/c90-35-5-3-17-58-74(130)117-63(18-4-6-36-91)83(139)123-43-13-24-68(123)81(137)119-65(45-50-27-33-55(125)34-28-50)78(134)116-60(21-10-40-108-87(100)101)73(129)114-61(23-12-42-110-89(104)140)75(131)120-66(79(135)111-57(70(93)126)19-8-38-106-85(96)97)47-141-142-48-67(80(136)118-64(44-49-25-31-54(124)32-26-49)77(133)115-59(72(128)113-58)20-9-39-107-86(98)99)121-82(138)69(53-30-29-51-14-1-2-15-52(51)46-53)122-76(132)62(22-11-41-109-88(102)103)112-71(127)56(92)16-7-37-105-84(94)95/h1-2,14-15,25-34,46,56-69,124-125H,3-13,16-24,35-45,47-48,90-92H2,(H2,93,126)(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)(H4,94,95,105)(H4,96,97,106)(H4,98,99,107)(H4,100,101,108)(H4,102,103,109)(H3,104,110,140)/t56-,57-,58+,59-,60-,61-,62-,63-,64+,65-,66+,67+,68+,69-/m0/s1
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| InChIKey |
KMHAUBXUCDXSDI-ZCCUMRHQSA-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