General Information of the Compound
| Compound ID |
CP0498794
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-2-piperidin-4-ylacetyl]pyrrolidine-2-carbonyl]amino]-2-(1-carbamimidoylpiperidin-4-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
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| Structure |
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| Formula |
C66H106N18O19
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| Molecular Weight |
1455.681
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C1CCNCC1)C1CCN(CC1)C(N)=N)C(C)(C)C)C(O)=O
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| InChI |
InChI=1S/C66H106N18O19/c1-38(2)31-45(63(102)103)75-60(99)55(66(3,4)5)78-56(95)44(32-39-12-14-42(85)15-13-39)74-57(96)46-10-7-23-83(46)61(100)43(9-6-20-72-64(67)68)73-59(98)53(41-18-25-82(26-19-41)65(69)70)77-58(97)47-11-8-24-84(47)62(101)54(40-16-21-71-22-17-40)76-48(86)33-80(35-50(89)90)29-27-79(34-49(87)88)28-30-81(36-51(91)92)37-52(93)94/h12-15,38,40-41,43-47,53-55,71,85H,6-11,16-37H2,1-5H3,(H3,69,70)(H,73,98)(H,74,96)(H,75,99)(H,76,86)(H,77,97)(H,78,95)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,102,103)(H4,67,68,72)/t43-,44-,45-,46-,47-,53-,54-,55+/m0/s1
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| InChIKey |
KGGPFRCJJJNTMQ-DLUVNVMUSA-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