General Information of the Compound
Compound ID
CP0075391
Compound Name
N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-acetamido-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
Formula
C91H152N36O13
Molecular Weight
1958.456
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(=O)NC(C)=O
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InChI
InChI=1S/C91H152N36O13/c1-3-64(74(58-31-35-62(36-32-58)139-53-51-126-47-8-4-5-9-48-126)59-33-37-63(38-34-59)140-54-52-127-49-10-6-7-11-50-127)60-21-12-22-61(55-60)75(130)116-56-73(129)118-65(23-13-39-108-84(92)93)77(132)120-67(25-15-41-110-86(96)97)79(134)122-69(27-17-43-112-88(100)101)81(136)124-71(29-19-45-114-90(104)105)83(138)125-72(30-20-46-115-91(106)107)82(137)123-70(28-18-44-113-89(102)103)80(135)121-68(26-16-42-111-87(98)99)78(133)119-66(76(131)117-57(2)128)24-14-40-109-85(94)95/h12,21-22,31-38,55,65-72H,3-11,13-20,23-30,39-54,56H2,1-2H3,(H,116,130)(H,118,129)(H,119,133)(H,120,132)(H,121,135)(H,122,134)(H,123,137)(H,124,136)(H,125,138)(H4,92,93,108)(H4,94,95,109)(H4,96,97,110)(H4,98,99,111)(H4,100,101,112)(H4,102,103,113)(H4,104,105,114)(H4,106,107,115)(H,117,128,131)/t65-,66-,67-,68-,69-,70-,71-,72-/m0/s1
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InChIKey
RYABNVMEDVLJEH-BOVVMFHJSA-N
Physicochemical Property
logP
-3.05764
Rotatable Bonds
63
Heavy Atom Count
140
Polar Areas
828.21
Hydrogen Bond Donor Count
34
Hydrogen Bond Acceptor Count
23
Complexity
140

"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).

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PubChem ID
CID: 145974241
ChEMBL ID
CHEMBL4217338