General Information of the Compound
| Compound ID |
CP0678176
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-methylhexanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C77H108N22O21S2
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| Molecular Weight |
1741.978
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| Canonical SMILES |
CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C77H108N22O21S2/c1-37(2)15-20-49(67(111)90-52(23-26-63(107)108)68(112)96-56(31-61(80)105)66(110)87-34-62(106)89-48(65(81)109)14-9-27-84-77(82)83)91-72(116)54(29-41-32-85-46-12-7-5-10-44(41)46)95-71(115)53(28-40-16-18-43(102)19-17-40)94-75(119)58(36-122)98-69(113)50(21-24-59(78)103)92-73(117)55(30-42-33-86-47-13-8-6-11-45(42)47)97-76(120)64(38(3)100)99-70(114)51(22-25-60(79)104)93-74(118)57(35-121)88-39(4)101/h5-8,10-13,16-19,32-33,37-38,48-58,64,85-86,100,102,121-122H,9,14-15,20-31,34-36H2,1-4H3,(H2,78,103)(H2,79,104)(H2,80,105)(H2,81,109)(H,87,110)(H,88,101)(H,89,106)(H,90,111)(H,91,116)(H,92,117)(H,93,118)(H,94,119)(H,95,115)(H,96,112)(H,97,120)(H,98,113)(H,99,114)(H,107,108)(H4,82,83,84)/t38-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,64+/m1/s1
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| InChIKey |
KENMEXQKBOURRV-RDNNOHJCSA-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