General Information of the Compound
| Compound ID |
CP0471171
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| Compound Name |
N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]cyclopropane-1-carboxamide
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| Formula |
C62H100N22O15
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| Molecular Weight |
1393.621
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)NC1(CC1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C62H100N22O15/c1-35(51(91)79-42(21-13-27-71-60(67)68)53(93)78-40(50(66)90)19-9-11-25-63)76-57(97)45(34-85)81-54(94)41(20-10-12-26-64)80-55(95)43(22-14-28-72-61(69)70)82-59(99)62(23-24-62)84-48(89)33-75-58(98)49(36(2)86)83-56(96)44(30-38-17-7-4-8-18-38)77-47(88)32-73-46(87)31-74-52(92)39(65)29-37-15-5-3-6-16-37/h3-8,15-18,35-36,39-45,49,85-86H,9-14,19-34,63-65H2,1-2H3,(H2,66,90)(H,73,87)(H,74,92)(H,75,98)(H,76,97)(H,77,88)(H,78,93)(H,79,91)(H,80,95)(H,81,94)(H,82,99)(H,83,96)(H,84,89)(H4,67,68,71)(H4,69,70,72)/t35-,36+,39-,40-,41-,42-,43-,44-,45-,49-/m0/s1
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| InChIKey |
HEGDIXBMLNZWPT-NOJZKZRQSA-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