General Information of the Compound
| Compound ID |
CP0956720
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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)-1,4-diamino-1,4-dioxobutan-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 |
C75H102N20O22S2
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| Molecular Weight |
1699.893
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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](CC(N)=O)C(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C75H102N20O22S2/c1-35(2)13-18-46(66(108)86-49(21-24-62(104)105)67(109)92-54(29-60(79)102)65(107)83-32-61(103)85-50(64(80)106)28-59(78)101)87-71(113)52(26-39-30-81-44-11-7-5-9-42(39)44)91-70(112)51(25-38-14-16-41(98)17-15-38)90-74(116)56(34-119)94-68(110)47(19-22-57(76)99)88-72(114)53(27-40-31-82-45-12-8-6-10-43(40)45)93-75(117)63(36(3)96)95-69(111)48(20-23-58(77)100)89-73(115)55(33-118)84-37(4)97/h5-12,14-17,30-31,35-36,46-56,63,81-82,96,98,118-119H,13,18-29,32-34H2,1-4H3,(H2,76,99)(H2,77,100)(H2,78,101)(H2,79,102)(H2,80,106)(H,83,107)(H,84,97)(H,85,103)(H,86,108)(H,87,113)(H,88,114)(H,89,115)(H,90,116)(H,91,112)(H,92,109)(H,93,117)(H,94,110)(H,95,111)(H,104,105)/t36-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,63+/m1/s1
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| InChIKey |
AEOSFENUIRGHHU-KXMVXIQUSA-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