General Information of the Compound
| Compound ID |
CP0075396
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| Compound Name |
N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]-3-[1,1-bis[4-[2-(azepan-1-yl)ethoxy]phenyl]but-1-en-2-yl]benzamide
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| Structure |
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| Formula |
C89H150N36O12
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| Molecular Weight |
1916.419
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| Canonical SMILES |
CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1cccc(c1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
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| InChI |
InChI=1S/C89H150N36O12/c1-2-62(72(56-30-34-60(35-31-56)136-52-50-124-46-7-3-4-8-47-124)57-32-36-61(37-33-57)137-53-51-125-48-9-5-6-10-49-125)58-20-11-21-59(54-58)74(128)115-55-71(126)116-64(23-13-39-108-83(93)94)75(129)118-66(25-15-41-110-85(97)98)77(131)120-68(27-17-43-112-87(101)102)79(133)122-70(29-19-45-114-89(105)106)81(135)123-69(28-18-44-113-88(103)104)80(134)121-67(26-16-42-111-86(99)100)78(132)119-65(24-14-40-109-84(95)96)76(130)117-63(73(90)127)22-12-38-107-82(91)92/h11,20-21,30-37,54,63-70H,2-10,12-19,22-29,38-53,55H2,1H3,(H2,90,127)(H,115,128)(H,116,126)(H,117,130)(H,118,129)(H,119,132)(H,120,131)(H,121,134)(H,122,133)(H,123,135)(H4,91,92,107)(H4,93,94,108)(H4,95,96,109)(H4,97,98,110)(H4,99,100,111)(H4,101,102,112)(H4,103,104,113)(H4,105,106,114)/t63-,64-,65-,66-,67-,68-,69-,70-/m0/s1
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| InChIKey |
SBODERJBBPEJRV-ASNOGBRRSA-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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Table of Molecular Bioactivities Related to the Compound