General Information of the Compound
| Compound ID |
CP0399204
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| Compound Name |
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-5-carbamimidamido-2-[6-[3-[3-[3,4-dimethoxy-5-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methylcarbamoyl]phenyl]propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid
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| Structure |
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| Formula |
C134H209N37O26S2
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| Molecular Weight |
2818.513
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CCCCCN1C(=O)CC(SCCCc2cc(OC)c(OC)c(c2)C(=O)NC[C@@H]2CCCN2CC=C)C1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O
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| InChI |
InChI=1S/C134H209N37O26S2/c1-9-63-170-64-33-38-84(170)77-153-114(177)87-68-81(70-104(196-6)113(87)197-7)37-34-66-199-105-74-110(176)171(130(105)193)65-29-13-16-50-109(175)154-90(47-30-60-148-132(142)143)115(178)159-97(52-54-107(140)173)123(186)169-111(78(4)10-2)128(191)162-93(45-23-27-58-137)122(185)168-112(79(5)11-3)129(192)167-102(72-83-76-152-89-42-20-18-40-86(83)89)126(189)164-100(69-80-35-14-12-15-36-80)124(187)160-96(51-53-106(139)172)120(183)166-103(73-108(141)174)127(190)158-95(49-32-62-150-134(146)147)116(179)156-94(48-31-61-149-133(144)145)117(180)161-98(55-67-198-8)121(184)155-92(44-22-26-57-136)119(182)165-101(71-82-75-151-88-41-19-17-39-85(82)88)125(188)157-91(43-21-25-56-135)118(181)163-99(131(194)195)46-24-28-59-138/h9,12,14-15,17-20,35-36,39-42,68,70,75-76,78-79,84,90-103,105,111-112,151-152H,1,10-11,13,16,21-34,37-38,43-67,69,71-74,77,135-138H2,2-8H3,(H2,139,172)(H2,140,173)(H2,141,174)(H,153,177)(H,154,175)(H,155,184)(H,156,179)(H,157,188)(H,158,190)(H,159,178)(H,160,187)(H,161,180)(H,162,191)(H,163,181)(H,164,189)(H,165,182)(H,166,183)(H,167,192)(H,168,185)(H,169,186)(H,194,195)(H4,142,143,148)(H4,144,145,149)(H4,146,147,150)/t78-,79-,84-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,105?,111-,112-/m0/s1
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| InChIKey |
RWNKNDBSFFMYLR-FFAHUNIMSA-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