General Information of the Compound
| Compound ID |
CP0437828
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| Compound Name |
(3S,6R,9S,12R,15S,20S,23S,26S,29S,32R)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-2-naphthalen-2-ylacetyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-9,23-bis[3-(carbamoylamino)propyl]-26-[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 |
C89H138N32O19S2
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| Molecular Weight |
2024.422
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| Canonical SMILES |
NCCCC[C@H]1NC(=O)[C@H](CCCNC(N)=O)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)CCCNC(N)=O)c1ccc2ccccc2c1
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| InChI |
InChI=1S/C89H138N32O19S2/c90-35-5-3-17-58-74(128)115-63(18-4-6-36-91)83(137)121-43-13-24-68(121)81(135)117-65(45-50-27-33-55(123)34-28-50)78(132)114-59(20-9-38-104-85(96)97)73(127)112-61(23-12-42-108-89(102)140)75(129)118-66(79(133)109-57(70(93)124)19-8-37-103-84(94)95)47-141-142-48-67(80(134)116-64(44-49-25-31-54(122)32-26-49)77(131)113-60(72(126)111-58)22-11-41-107-88(101)139)119-82(136)69(53-30-29-51-14-1-2-15-52(51)46-53)120-76(130)62(21-10-39-105-86(98)99)110-71(125)56(92)16-7-40-106-87(100)138/h1-2,14-15,25-34,46,56-69,122-123H,3-13,16-24,35-45,47-48,90-92H2,(H2,93,124)(H,109,133)(H,110,125)(H,111,126)(H,112,127)(H,113,131)(H,114,132)(H,115,128)(H,116,134)(H,117,135)(H,118,129)(H,119,136)(H,120,130)(H4,94,95,103)(H4,96,97,104)(H4,98,99,105)(H3,100,106,138)(H3,101,107,139)(H3,102,108,140)/t56-,57-,58+,59-,60-,61-,62-,63-,64+,65-,66+,67+,68+,69-/m0/s1
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| InChIKey |
URVNUQZMJHWSOO-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