General Information of the Compound
| Compound ID |
CP0530171
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| Compound Name |
(4S)-4-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(3S,6S,9S,12S,16Z,21S)-21-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[[2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-9-(3-carbamimidamidopropyl)-6,12,21-trimethyl-2,5,8,11-tetraoxo-3-propan-2-yl-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C95H142N28O26
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| Molecular Weight |
2092.351
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| Canonical SMILES |
CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@](C)(CCC\C=C/CCC[C@](C)(NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(C)=O
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| InChI |
InChI=1S/C95H142N28O26/c1-51(2)74-87(145)123-95(7,90(149)119-64(41-55-25-14-12-15-26-55)83(141)121-75(53(4)127)86(144)117-68(49-125)78(136)107-45-70(129)106-46-71(130)112-69(50-126)84(142)113-61(32-23-39-103-92(98)99)81(139)116-66(88(146)147)43-57-44-105-59-30-19-18-29-58(57)59)37-21-11-9-8-10-20-36-94(6,89(148)118-62(33-24-40-104-93(100)101)79(137)109-52(3)76(134)120-74)122-85(143)65(42-56-27-16-13-17-28-56)115-82(140)63(34-35-73(132)133)114-80(138)60(31-22-38-102-91(96)97)111-72(131)47-108-77(135)67(48-124)110-54(5)128/h8-9,12-19,25-30,44,51-53,60-69,74-75,105,124-127H,10-11,20-24,31-43,45-50H2,1-7H3,(H,106,129)(H,107,136)(H,108,135)(H,109,137)(H,110,128)(H,111,131)(H,112,130)(H,113,142)(H,114,138)(H,115,140)(H,116,139)(H,117,144)(H,118,148)(H,119,149)(H,120,134)(H,121,141)(H,122,143)(H,123,145)(H,132,133)(H,146,147)(H4,96,97,102)(H4,98,99,103)(H4,100,101,104)/b9-8-/t52-,53+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,74-,75-,94-,95-/m0/s1
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| InChIKey |
OPBGDRSDYSFCBR-TUEQUYMMSA-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