General Information of the Compound
Compound ID
CP0543464
Compound Name
(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(2-piperazin-1-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-[[(1S)-2-[(2S)-2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
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Structure
Formula
C85H116F3N19O15
Molecular Weight
1700.975
Canonical SMILES
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)CN1CCNCC1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(N)=O
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InChI
InChI=1S/C85H116F3N19O15/c1-49(2)43-61(99-77(116)62(45-54-29-33-57(89)34-30-54)97-69(108)48-104-41-36-93-37-42-104)75(114)95-50(3)73(112)102-65(46-53-27-31-55(32-28-53)58-21-11-12-22-59(58)85(86,87)88)82(121)106-39-15-25-67(106)79(118)101-64(47-70(109)110)76(115)96-51(4)74(113)103-71(56-19-9-6-10-20-56)83(122)107-40-16-26-68(107)80(119)100-63(44-52-17-7-5-8-18-52)78(117)98-60(23-13-35-94-84(91)92)81(120)105-38-14-24-66(105)72(90)111/h5,7-8,11-12,17-18,21-22,27-34,49-51,56,60-68,71,93H,6,9-10,13-16,19-20,23-26,35-48,89H2,1-4H3,(H2,90,111)(H,95,114)(H,96,115)(H,97,108)(H,98,117)(H,99,116)(H,100,119)(H,101,118)(H,102,112)(H,103,113)(H,109,110)(H4,91,92,94)/t50-,51-,60-,61-,62-,63-,64-,65-,66-,67-,68-,71-/m0/s1
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InChIKey
UUKDZYHYHXLKTO-LMEGGTDHSA-N
Physicochemical Property
logP
1.11337
Rotatable Bonds
39
Heavy Atom Count
122
Polar Areas
506.41
Hydrogen Bond Donor Count
16
Hydrogen Bond Acceptor Count
18
Complexity
122

"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: 167312253